CID 14268428

3-(sulfanylmethyl)phenol

Structural Information

Molecular Formula
C7H8OS
SMILES
C1=CC(=CC(=C1)O)CS
InChI
InChI=1S/C7H8OS/c8-7-3-1-2-6(4-7)5-9/h1-4,8-9H,5H2
InChIKey
XSHPNRUFIUTBAP-UHFFFAOYSA-N
Compound name
3-(sulfanylmethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
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

No literature data available for this compound.

Patent stripe

patents stripe