CID 3265240

2-(4-aminoanilino)-5-nitrobenzenesulphonic acid

Structural Information

Molecular Formula
C12H11N3O5S
SMILES
C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)
InChIKey
GSITZZUEHIPPMH-UHFFFAOYSA-N
Compound name
2-(4-aminoanilino)-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

303
Patents

309.04193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04921 160.9
[M+Na]+ 332.03115 166.8
[M-H]- 308.03465 166.2
[M+NH4]+ 327.07575 173.1
[M+K]+ 348.00509 158.2
[M+H-H2O]+ 292.03919 157.6
[M+HCOO]- 354.04013 180.6
[M+CH3COO]- 368.05578 196.2
[M+Na-2H]- 330.01660 168.2
[M]+ 309.04138 158.5
[M]- 309.04248 158.5
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