CID 18965673

167614-37-1

Structural Information

Molecular Formula
C13H13N3O4S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC(=C(C=C2)S(=O)(=O)O)N)N
InChI
InChI=1S/C13H13N3O4S/c14-9-3-1-8(2-4-9)13(17)16-10-5-6-12(11(15)7-10)21(18,19)20/h1-7H,14-15H2,(H,16,17)(H,18,19,20)
InChIKey
LOEWZORFMRQOMN-UHFFFAOYSA-N
Compound name
2-amino-4-[(4-aminobenzoyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

307.06268 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06996 165.9
[M+Na]+ 330.05190 172.7
[M-H]- 306.05540 170.7
[M+NH4]+ 325.09650 178.7
[M+K]+ 346.02584 168.0
[M+H-H2O]+ 290.05994 158.2
[M+HCOO]- 352.06088 184.1
[M+CH3COO]- 366.07653 205.3
[M+Na-2H]- 328.03735 168.7
[M]+ 307.06213 164.2
[M]- 307.06323 164.2
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