CID 10986691

2-amino-5-nitrobenzenethiol

Structural Information

Molecular Formula
C6H6N2O2S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S)N
InChI
InChI=1S/C6H6N2O2S/c7-5-2-1-4(8(9)10)3-6(5)11/h1-3,11H,7H2
InChIKey
UJDSRXSZJCJVCS-UHFFFAOYSA-N
Compound name
2-amino-5-nitrobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

159
Patents

170.015 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02228 128.4
[M+Na]+ 193.00422 136.7
[M-H]- 169.00772 132.4
[M+NH4]+ 188.04882 148.2
[M+K]+ 208.97816 129.9
[M+H-H2O]+ 153.01226 127.3
[M+HCOO]- 215.01320 149.9
[M+CH3COO]- 229.02885 173.5
[M+Na-2H]- 190.98967 133.9
[M]+ 170.01445 126.7
[M]- 170.01555 126.7
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