CID 7811

4-methylbenzenethiol

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

33
References

18764
Patents

124.03467 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.041946 119.6
[M+Na]+ 147.023888 129.2
[M-H]- 123.027394 124.3
[M+NH4]+ 142.068493 143.0
[M+K]+ 162.997828 127.0
[M+H-H2O]+ 107.031930 114.9
[M+HCOO]- 169.032871 139.6
[M+CH3COO]- 183.048521 170.5
[M+Na-2H]- 145.009336 124.9
[M]+ 124.03412142 121.4
[M]- 124.03521858 121.4
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