PubChemLite - Bis[alpha,alpha-bis(trifluoromethyl)benzenemethanolato]diphenylsulfur (C30H20F12O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)OS(C2=CC=CC=C2)(C3=CC=CC=C3)OC(C4=CC=CC=C4)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H20F12O2S/c31-27(32,33)25(28(34,35)36,21-13-5-1-6-14-21)43-45(23-17-9-3-10-18-23,24-19-11-4-12-20-24)44-26(29(37,38)39,30(40,41)42)22-15-7-2-8-16-22/h1-20H

InChIKey

RMIBJVUYNZSLSD-UHFFFAOYSA-N

Compound name

bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]-diphenyl-lambda4-sulfane

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]+	673.10652	243.7
[M+Na]+	695.08846	249.3
[M-H]-	671.09196	240.2
[M+NH4]+	690.13306	242.6
[M+K]+	711.06240	241.4
[M+H-H2O]+	655.09650	223.6
[M+HCOO]-	717.09744	237.9
[M+CH3COO]-	731.11309	258.6
[M+Na-2H]-	693.07391	247.2
[M]+	672.09869	229.8
[M]-	672.09979	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.10652

243.7

[M+Na]+

695.08846

249.3

[M-H]-

671.09196

240.2

[M+NH4]+

690.13306

242.6

[M+K]+

711.06240

241.4

[M+H-H2O]+

655.09650

223.6

[M+HCOO]-

717.09744

237.9

[M+CH3COO]-

731.11309

258.6

[M+Na-2H]-

693.07391

247.2

[M]+

672.09869

229.8

[M]-

672.09979

229.8

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

Bis[alpha,alpha-bis(trifluoromethyl)benzenemethanolato]diphenylsulfur

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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