CID 67070

5-amino-2-[(4-aminophenyl)amino]benzenesulfonic acid

Structural Information

Molecular Formula
C12H13N3O3S
SMILES
C1=CC(=CC=C1N)NC2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C12H13N3O3S/c13-8-1-4-10(5-2-8)15-11-6-3-9(14)7-12(11)19(16,17)18/h1-7,15H,13-14H2,(H,16,17,18)
InChIKey
VKURVCNKVWKGLX-UHFFFAOYSA-N
Compound name
5-amino-2-(4-aminoanilino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

681
Patents

279.06775 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07503 158.6
[M+Na]+ 302.05697 166.3
[M-H]- 278.06047 163.6
[M+NH4]+ 297.10157 172.9
[M+K]+ 318.03091 160.9
[M+H-H2O]+ 262.06501 151.3
[M+HCOO]- 324.06595 177.8
[M+CH3COO]- 338.08160 200.4
[M+Na-2H]- 300.04242 162.8
[M]+ 279.06720 156.6
[M]- 279.06830 156.6
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