CID 109719

[1,1'-biphenyl]-3-sulfonic acid, 4'-(acetylamino)-4-[(3-aminobenzoyl)amino]-

Structural Information

Molecular Formula
C21H19N3O5S
SMILES
CC(=O)NC1=CC=C(C=C1)C2=CC(=C(C=C2)NC(=O)C3=CC(=CC=C3)N)S(=O)(=O)O
InChI
InChI=1S/C21H19N3O5S/c1-13(25)23-18-8-5-14(6-9-18)15-7-10-19(20(12-15)30(27,28)29)24-21(26)16-3-2-4-17(22)11-16/h2-12H,22H2,1H3,(H,23,25)(H,24,26)(H,27,28,29)
InChIKey
PPGMTXJUPIBUQX-UHFFFAOYSA-N
Compound name
5-(4-acetamidophenyl)-2-[(3-aminobenzoyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.10455 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.11183 197.5
[M+Na]+ 448.09377 202.5
[M-H]- 424.09727 205.4
[M+NH4]+ 443.13837 205.1
[M+K]+ 464.06771 197.4
[M+H-H2O]+ 408.10181 188.0
[M+HCOO]- 470.10275 214.3
[M+CH3COO]- 484.11840 229.1
[M+Na-2H]- 446.07922 199.2
[M]+ 425.10400 197.5
[M]- 425.10510 197.5
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

No patent data available for this compound.