CID 2777868

3-(trifluoromethylthio)benzyl alcohol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

208.01697 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02425 136.6
[M+Na]+ 231.00619 145.5
[M-H]- 207.00969 135.4
[M+NH4]+ 226.05079 155.6
[M+K]+ 246.98013 141.6
[M+H-H2O]+ 191.01423 129.0
[M+HCOO]- 253.01517 150.2
[M+CH3COO]- 267.03082 180.6
[M+Na-2H]- 228.99164 139.7
[M]+ 208.01642 134.2
[M]- 208.01752 134.2
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