CID 12813879

83794-86-9

Structural Information

Molecular Formula
C7H8OS
SMILES
C1=CC(=CC(=C1)S)CO
InChI
InChI=1S/C7H8OS/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChIKey
IIPCTBAMTPCGJK-UHFFFAOYSA-N
Compound name
(3-sulfanylphenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

279
Patents

140.02959 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.036866 124.1
[M+Na]+ 163.018808 133.2
[M-H]- 139.022314 127.3
[M+NH4]+ 158.063413 146.1
[M+K]+ 178.992748 130.4
[M+H-H2O]+ 123.026850 119.4
[M+HCOO]- 185.027791 142.8
[M+CH3COO]- 199.043441 169.7
[M+Na-2H]- 161.004256 128.9
[M]+ 140.02904142 125.5
[M]- 140.03013858 125.5
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