CID 5271904

3-[2-amino-4-(4-chlorophenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid

Structural Information

Molecular Formula
C17H13ClN4O4
SMILES
C1=CC(=CC=C1C2=CN(C(=N2)N)C3=C(C=CC(=C3)C(=O)O)NC(=O)O)Cl
InChI
InChI=1S/C17H13ClN4O4/c18-11-4-1-9(2-5-11)13-8-22(16(19)20-13)14-7-10(15(23)24)3-6-12(14)21-17(25)26/h1-8,21H,(H2,19,20)(H,23,24)(H,25,26)
InChIKey
CJWHMEWWUIRAPR-UHFFFAOYSA-N
Compound name
3-[2-amino-4-(4-chlorophenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.06253 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06981 182.6
[M+Na]+ 395.05175 190.9
[M-H]- 371.05525 188.3
[M+NH4]+ 390.09635 192.4
[M+K]+ 411.02569 184.9
[M+H-H2O]+ 355.05979 174.0
[M+HCOO]- 417.06073 198.5
[M+CH3COO]- 431.07638 215.3
[M+Na-2H]- 393.03720 182.2
[M]+ 372.06198 183.4
[M]- 372.06308 183.4
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.