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]+ 141.03687 124.1
[M+Na]+ 163.01881 133.2
[M-H]- 139.02231 127.3
[M+NH4]+ 158.06341 146.1
[M+K]+ 178.99275 130.4
[M+H-H2O]+ 123.02685 119.4
[M+HCOO]- 185.02779 142.8
[M+CH3COO]- 199.04344 169.7
[M+Na-2H]- 161.00426 128.9
[M]+ 140.02904 125.5
[M]- 140.03014 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