CID 2777870

4-[(trifluoromethyl)thio]benzenemethanol

Structural Information

Molecular Formula
C8H7F3OS
SMILES
C1=CC(=CC=C1CO)SC(F)(F)F
InChI
InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
InChIKey
KCWQNXIWNNTUIJ-UHFFFAOYSA-N
Compound name
[4-(trifluoromethylsulfanyl)phenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

208.01697 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.024246 136.6
[M+Na]+ 231.006188 145.5
[M-H]- 207.009694 135.4
[M+NH4]+ 226.050793 155.6
[M+K]+ 246.980128 141.6
[M+H-H2O]+ 191.014230 129.0
[M+HCOO]- 253.015171 150.2
[M+CH3COO]- 267.030821 180.6
[M+Na-2H]- 228.991636 139.7
[M]+ 208.01642142 134.2
[M]- 208.01751858 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