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

88
Patents

208.01697 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.024246 136.4
[M+Na]+ 231.006188 145.8
[M-H]- 207.009694 136.7
[M+NH4]+ 226.050793 156.1
[M+K]+ 246.980128 142.8
[M+H-H2O]+ 191.014230 128.5
[M+HCOO]- 253.015171 151.5
[M+CH3COO]- 267.030821 183.3
[M+Na-2H]- 228.991636 140.0
[M]+ 208.01642142 135.9
[M]- 208.01751858 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