PubChemLite - 1-butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 6-[5-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl]-2-naphthalenyl ester (C29H23F9N2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)N4C=CC(=O)NC4=O

InChI

InChI=1S/C29H23F9N2O6S/c1-25(2,3)21-14-18(40-10-9-22(41)39-24(40)42)13-20(23(21)45-4)17-6-5-16-12-19(8-7-15(16)11-17)46-47(43,44)29(37,38)27(32,33)26(30,31)28(34,35)36/h5-14H,1-4H3,(H,39,41,42)

InChIKey

IBGMDKHTDOHIKB-UHFFFAOYSA-N

Compound name

[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	699.12058	257.8
[M+Na]+	721.10252	266.3
[M-H]-	697.10602	253.9
[M+NH4]+	716.14712	254.2
[M+K]+	737.07646	260.0
[M+H-H2O]+	681.11056	240.6
[M+HCOO]-	743.11150	251.6
[M+CH3COO]-	757.12715	267.8
[M+Na-2H]-	719.08797	261.4
[M]+	698.11275	253.2
[M]-	698.11385	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.12058

257.8

[M+Na]+

721.10252

266.3

[M-H]-

697.10602

253.9

[M+NH4]+

716.14712

254.2

[M+K]+

737.07646

260.0

[M+H-H2O]+

681.11056

240.6

[M+HCOO]-

743.11150

251.6

[M+CH3COO]-

757.12715

267.8

[M+Na-2H]-

719.08797

261.4

[M]+

698.11275

253.2

[M]-

698.11385

253.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-, 6-[5-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl]-2-naphthalenyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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