CID 87798

2,3-dimethylbenzenethiol

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1506
Patents

138.05032 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.057596 123.3
[M+Na]+ 161.039538 133.3
[M-H]- 137.043044 128.2
[M+NH4]+ 156.084143 146.5
[M+K]+ 177.013478 130.9
[M+H-H2O]+ 121.047580 118.6
[M+HCOO]- 183.048521 142.9
[M+CH3COO]- 197.064171 174.6
[M+Na-2H]- 159.024986 127.4
[M]+ 138.04977142 125.9
[M]- 138.05086858 125.9
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