CID 12631859

2-amino-3-methoxybenzenethiol

Structural Information

Molecular Formula
C7H9NOS
SMILES
COC1=C(C(=CC=C1)S)N
InChI
InChI=1S/C7H9NOS/c1-9-5-3-2-4-6(10)7(5)8/h2-4,10H,8H2,1H3
InChIKey
KKXFKDUISHGLNF-UHFFFAOYSA-N
Compound name
2-amino-3-methoxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

155.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.047756 128.1
[M+Na]+ 178.029698 137.5
[M-H]- 154.033204 132.3
[M+NH4]+ 173.074303 149.7
[M+K]+ 194.003638 135.0
[M+H-H2O]+ 138.037740 122.7
[M+HCOO]- 200.038681 148.5
[M+CH3COO]- 214.054331 177.5
[M+Na-2H]- 176.015146 131.9
[M]+ 155.03993142 129.9
[M]- 155.04102858 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