CID 105948

67875-28-9

Structural Information

Molecular Formula
C20H18N4O5S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)N)S(=O)(=O)O)N
InChI
InChI=1S/C20H18N4O5S/c21-14-5-1-12(2-6-14)19(25)23-16-9-10-17(18(11-16)30(27,28)29)24-20(26)13-3-7-15(22)8-4-13/h1-11H,21-22H2,(H,23,25)(H,24,26)(H,27,28,29)
InChIKey
UEKLPKOAUSHFMP-UHFFFAOYSA-N
Compound name
2,5-bis[(4-aminobenzoyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

426.0998 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10708 195.8
[M+Na]+ 449.08902 200.2
[M-H]- 425.09252 203.1
[M+NH4]+ 444.13362 202.7
[M+K]+ 465.06296 195.3
[M+H-H2O]+ 409.09706 186.2
[M+HCOO]- 471.09800 213.2
[M+CH3COO]- 485.11365 231.4
[M+Na-2H]- 447.07447 197.9
[M]+ 426.09925 193.8
[M]- 426.10035 193.8
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