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: 154
Patents: 170.015 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.02228	128.4
[M+Na]+	193.00422	141.0
[M+NH4]+	188.04882	137.5
[M+K]+	208.97816	136.3
[M-H]-	169.00772	132.6
[M+Na-2H]-	190.98967	134.8
[M]+	170.01445	131.7
[M]-	170.01555	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe