CID 9794162

703-18-4

Structural Information

Molecular Formula
C7H5F3OS
SMILES
C1=CC=C(C=C1)S(=O)C(F)(F)F
InChI
InChI=1S/C7H5F3OS/c8-7(9,10)12(11)6-4-2-1-3-5-6/h1-5H
InChIKey
WZAJOJWOOXXUCT-UHFFFAOYSA-N
Compound name
trifluoromethylsulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

274
Patents

194.00133 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.008606 131.7
[M+Na]+ 216.990548 140.6
[M-H]- 192.994054 131.9
[M+NH4]+ 212.035153 151.5
[M+K]+ 232.964488 137.7
[M+H-H2O]+ 176.998590 123.9
[M+HCOO]- 238.999531 146.3
[M+CH3COO]- 253.015181 179.1
[M+Na-2H]- 214.975996 135.3
[M]+ 194.00078142 129.1
[M]- 194.00187858 129.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe