CID 141236

25697-55-6

Structural Information

Molecular Formula
C8H7F3S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CS
InChI
InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
InChIKey
CQIQWIMXCPTQPJ-UHFFFAOYSA-N
Compound name
[3-(trifluoromethyl)phenyl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

190
Patents

192.02205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02933 132.4
[M+Na]+ 215.01127 142.0
[M-H]- 191.01477 132.8
[M+NH4]+ 210.05587 152.9
[M+K]+ 230.98521 138.6
[M+H-H2O]+ 175.01931 124.8
[M+HCOO]- 237.02025 147.4
[M+CH3COO]- 251.03590 181.4
[M+Na-2H]- 212.99672 136.0
[M]+ 192.02150 130.5
[M]- 192.02260 130.5
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