PubChemLite - 3,3',3'',3'''-tetrakis(trifluoromethyl)benzopinacole (C30H18F12O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(F)(F)F)C(C2=CC(=CC=C2)C(F)(F)F)(C(C3=CC(=CC=C3)C(F)(F)F)(C4=CC(=CC=C4)C(F)(F)F)O)O

InChI

InChI=1S/C30H18F12O2/c31-27(32,33)21-9-1-5-17(13-21)25(43,18-6-2-10-22(14-18)28(34,35)36)26(44,19-7-3-11-23(15-19)29(37,38)39)20-8-4-12-24(16-20)30(40,41)42/h1-16,43-44H

InChIKey

UHKNZEHXAJSNBP-UHFFFAOYSA-N

Compound name

1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol

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]+	639.11878	243.0
[M+Na]+	661.10072	250.8
[M-H]-	637.10422	238.7
[M+NH4]+	656.14532	242.3
[M+K]+	677.07466	241.7
[M+H-H2O]+	621.10876	223.8
[M+HCOO]-	683.10970	239.2
[M+CH3COO]-	697.12535	255.9
[M+Na-2H]-	659.08617	243.0
[M]+	638.11095	225.3
[M]-	638.11205	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.11878

243.0

[M+Na]+

661.10072

250.8

[M-H]-

637.10422

238.7

[M+NH4]+

656.14532

242.3

[M+K]+

677.07466

241.7

[M+H-H2O]+

621.10876

223.8

[M+HCOO]-

683.10970

239.2

[M+CH3COO]-

697.12535

255.9

[M+Na-2H]-

659.08617

243.0

[M]+

638.11095

225.3

[M]-

638.11205

225.3

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

3,3',3'',3'''-tetrakis(trifluoromethyl)benzopinacole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe