CID 2777357

3-(trifluoromethoxy)benzenethiol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

224
Patents

194.00133 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.008606 131.8
[M+Na]+ 216.990548 141.6
[M-H]- 192.994054 132.2
[M+NH4]+ 212.035153 152.0
[M+K]+ 232.964488 138.9
[M+H-H2O]+ 176.998590 124.1
[M+HCOO]- 238.999531 147.2
[M+CH3COO]- 253.015181 180.3
[M+Na-2H]- 214.975996 135.9
[M]+ 194.00078142 130.9
[M]- 194.00187858 130.9
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