CID 87799

3,4-dimethylbenzenethiol

Structural Information

Molecular Formula
C8H10S
SMILES
CC1=C(C=C(C=C1)S)C
InChI
InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
InChIKey
IDKCKPBAFOIONK-UHFFFAOYSA-N
Compound name
3,4-dimethylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

835
Patents

138.05032 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05760 126.0
[M+Na]+ 161.03954 140.5
[M+NH4]+ 156.08414 136.9
[M+K]+ 177.01348 131.0
[M-H]- 137.04304 130.0
[M+Na-2H]- 159.02499 133.8
[M]+ 138.04977 129.9
[M]- 138.05087 129.9
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