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: 184
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]+	171.022276	128.4
[M+Na]+	193.004218	136.7
[M-H]-	169.007724	132.4
[M+NH4]+	188.048823	148.2
[M+K]+	208.978158	129.9
[M+H-H2O]+	153.012260	127.3
[M+HCOO]-	215.013201	149.9
[M+CH3COO]-	229.028851	173.5
[M+Na-2H]-	190.989666	133.9
[M]+	170.01445142	126.7
[M]-	170.01554858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe