CID 2777262

175278-03-2

Structural Information

Molecular Formula
C8H7F3OS
SMILES
C1=CC(=CC=C1CS)OC(F)(F)F
InChI
InChI=1S/C8H7F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1-4,13H,5H2
InChIKey
VWLQXXSOXQNHJM-UHFFFAOYSA-N
Compound name
[4-(trifluoromethoxy)phenyl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

208.01697 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02425 136.4
[M+Na]+ 231.00619 145.8
[M-H]- 207.00969 136.7
[M+NH4]+ 226.05079 156.1
[M+K]+ 246.98013 142.8
[M+H-H2O]+ 191.01423 128.5
[M+HCOO]- 253.01517 151.5
[M+CH3COO]- 267.03082 183.3
[M+Na-2H]- 228.99164 140.0
[M]+ 208.01642 135.9
[M]- 208.01752 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe