PubChemLite - 865758-36-7 (C31H22ClF17O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2=CC=C(C=C2)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C3=CC=C(C=C3)OC)Cl

InChI

InChI=1S/C31H22ClF17O2/c1-50-21-11-7-19(8-12-21)24(32,20-9-13-22(51-2)14-10-20)18-5-3-17(4-6-18)15-16-23(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)49/h3-14H,15-16H2,1-2H3

InChIKey

BYTTZNJBGFBIDO-UHFFFAOYSA-N

Compound name

1-[chloro-bis(4-methoxyphenyl)methyl]-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

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]+	785.11098	267.3
[M+Na]+	807.09292	275.4
[M-H]-	783.09642	258.5
[M+NH4]+	802.13752	264.0
[M+K]+	823.06686	267.3
[M+H-H2O]+	767.10096	246.3
[M+HCOO]-	829.10190	253.4
[M+CH3COO]-	843.11755	279.3
[M+Na-2H]-	805.07837	267.5
[M]+	784.10315	249.1
[M]-	784.10425	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.11098

267.3

[M+Na]+

807.09292

275.4

[M-H]-

783.09642

258.5

[M+NH4]+

802.13752

264.0

[M+K]+

823.06686

267.3

[M+H-H2O]+

767.10096

246.3

[M+HCOO]-

829.10190

253.4

[M+CH3COO]-

843.11755

279.3

[M+Na-2H]-

805.07837

267.5

[M]+

784.10315

249.1

[M]-

784.10425

249.1

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

865758-36-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe