CID 66803

97-34-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

279.06775 Da
Monoisotopic Mass

0.8
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

No literature data available for this compound.

Patent stripe

patents stripe