CID 2892922

Chembl193769

Structural Information

Molecular Formula
C21H17N3O8S
SMILES
C1=CC=C(C=C1)CNC2=C(C=C(C=C2)S(=O)(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H17N3O8S/c25-20(26)14-8-15(21(27)28)10-16(9-14)23-33(31,32)17-6-7-18(19(11-17)24(29)30)22-12-13-4-2-1-3-5-13/h1-11,22-23H,12H2,(H,25,26)(H,27,28)
InChIKey
ZACJTYZXZNARNY-UHFFFAOYSA-N
Compound name
5-[[4-(benzylamino)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

10
Patents

471.07364 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.08092 200.1
[M+Na]+ 494.06286 201.6
[M-H]- 470.06636 206.5
[M+NH4]+ 489.10746 203.7
[M+K]+ 510.03680 193.5
[M+H-H2O]+ 454.07090 194.4
[M+HCOO]- 516.07184 215.7
[M+CH3COO]- 530.08749 225.7
[M+Na-2H]- 492.04831 205.6
[M]+ 471.07309 199.0
[M]- 471.07419 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe