CID 5271903

3-(2-amino-4-phenyl-imidazol-1-yl)-4-(carboxyamino)benzoic acid

Structural Information

Molecular Formula
C17H14N4O4
SMILES
C1=CC=C(C=C1)C2=CN(C(=N2)N)C3=C(C=CC(=C3)C(=O)O)NC(=O)O
InChI
InChI=1S/C17H14N4O4/c18-16-19-13(10-4-2-1-3-5-10)9-21(16)14-8-11(15(22)23)6-7-12(14)20-17(24)25/h1-9,20H,(H2,18,19)(H,22,23)(H,24,25)
InChIKey
QTTZVHNUSBMVOW-UHFFFAOYSA-N
Compound name
3-(2-amino-4-phenylimidazol-1-yl)-4-(carboxyamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1015 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10878 175.5
[M+Na]+ 361.09072 182.3
[M-H]- 337.09422 181.0
[M+NH4]+ 356.13532 185.4
[M+K]+ 377.06466 177.6
[M+H-H2O]+ 321.09876 166.1
[M+HCOO]- 383.09970 196.0
[M+CH3COO]- 397.11535 210.4
[M+Na-2H]- 359.07617 176.4
[M]+ 338.10095 173.5
[M]- 338.10205 173.5
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.