CID 118543

Benzenesulfonic acid, 2,2'-(carbonyldiimino)bis[5-amino-

Structural Information

Molecular Formula
C13H14N4O7S2
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)NC(=O)NC2=C(C=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C13H14N4O7S2/c14-7-1-3-9(11(5-7)25(19,20)21)16-13(18)17-10-4-2-8(15)6-12(10)26(22,23)24/h1-6H,14-15H2,(H2,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKey
YZINHSYVVYIZOR-UHFFFAOYSA-N
Compound name
5-amino-2-[(4-amino-2-sulfophenyl)carbamoylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

402.0304 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.03768 183.3
[M+Na]+ 425.01962 187.9
[M-H]- 401.02312 185.3
[M+NH4]+ 420.06422 190.4
[M+K]+ 440.99356 182.2
[M+H-H2O]+ 385.02766 175.1
[M+HCOO]- 447.02860 194.0
[M+CH3COO]- 461.04425 220.5
[M+Na-2H]- 423.00507 187.9
[M]+ 402.02985 181.8
[M]- 402.03095 181.8
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