CID 5271905

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

Structural Information

Molecular Formula
C18H16N4O4
SMILES
CC1=CC=C(C=C1)C2=CN(C(=N2)N)C3=C(C=CC(=C3)C(=O)O)NC(=O)O
InChI
InChI=1S/C18H16N4O4/c1-10-2-4-11(5-3-10)14-9-22(17(19)20-14)15-8-12(16(23)24)6-7-13(15)21-18(25)26/h2-9,21H,1H3,(H2,19,20)(H,23,24)(H,25,26)
InChIKey
QFUFPTUROKWNCE-UHFFFAOYSA-N
Compound name
3-[2-amino-4-(4-methylphenyl)imidazol-1-yl]-4-(carboxyamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.11716 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12444 180.8
[M+Na]+ 375.10638 187.9
[M-H]- 351.10988 186.5
[M+NH4]+ 370.15098 190.4
[M+K]+ 391.08032 183.2
[M+H-H2O]+ 335.11442 171.5
[M+HCOO]- 397.11536 200.9
[M+CH3COO]- 411.13101 214.7
[M+Na-2H]- 373.09183 180.3
[M]+ 352.11661 179.5
[M]- 352.11771 179.5
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.