CID 7930

3-methylbenzenethiol

Structural Information

Molecular Formula
C7H8S
SMILES
CC1=CC(=CC=C1)S
InChI
InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
InChIKey
WRXOZRLZDJAYDR-UHFFFAOYSA-N
Compound name
3-methylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

3437
Patents

124.03467 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.04195 121.6
[M+Na]+ 147.02389 135.9
[M+NH4]+ 142.06849 132.6
[M+K]+ 162.99783 126.5
[M-H]- 123.02739 125.5
[M+Na-2H]- 145.00934 129.9
[M]+ 124.03412 125.4
[M]- 124.03522 125.4
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