PubChemLite - 607383-14-2 (C21H19ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C21H19ClN4O3S/c1-3-13(2)26-19(23)17(30(28,29)15-9-7-14(22)8-10-15)12-16-20(26)24-18-6-4-5-11-25(18)21(16)27/h4-13,23H,3H2,1-2H3

InChIKey

FOBYVWQBFGEOAL-UHFFFAOYSA-N

Compound name

7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

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]+	443.09392	202.4
[M+Na]+	465.07586	214.9
[M-H]-	441.07936	208.0
[M+NH4]+	460.12046	211.0
[M+K]+	481.04980	206.6
[M+H-H2O]+	425.08390	193.1
[M+HCOO]-	487.08484	211.0
[M+CH3COO]-	501.10049	211.6
[M+Na-2H]-	463.06131	207.9
[M]+	442.08609	210.5
[M]-	442.08719	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09392

202.4

[M+Na]+

465.07586

214.9

[M-H]-

441.07936

208.0

[M+NH4]+

460.12046

211.0

[M+K]+

481.04980

206.6

[M+H-H2O]+

425.08390

193.1

[M+HCOO]-

487.08484

211.0

[M+CH3COO]-

501.10049

211.6

[M+Na-2H]-

463.06131

207.9

[M]+

442.08609

210.5

[M]-

442.08719

210.5

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

607383-14-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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