CID 12678668

2-amino-3-methylbenzenethiol

Structural Information

Molecular Formula
C7H9NS
SMILES
CC1=C(C(=CC=C1)S)N
InChI
InChI=1S/C7H9NS/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,8H2,1H3
InChIKey
XSGUGVHXYPBPCA-UHFFFAOYSA-N
Compound name
2-amino-3-methylbenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

139.04558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.05286 125.7
[M+Na]+ 162.03480 138.7
[M+NH4]+ 157.07940 136.0
[M+K]+ 178.00874 130.1
[M-H]- 138.03830 129.6
[M+Na-2H]- 160.02025 132.9
[M]+ 139.04503 129.2
[M]- 139.04613 129.2
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