CID 5271913

4-(carboxyamino)-3-(2-ethylimidazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H13N3O4
SMILES
CCC1=NC=CN1C2=C(C=CC(=C2)C(=O)O)NC(=O)O
InChI
InChI=1S/C13H13N3O4/c1-2-11-14-5-6-16(11)10-7-8(12(17)18)3-4-9(10)15-13(19)20/h3-7,15H,2H2,1H3,(H,17,18)(H,19,20)
InChIKey
JBULWINOWLWWLK-UHFFFAOYSA-N
Compound name
4-(carboxyamino)-3-(2-ethylimidazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0906 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 160.3
[M+Na]+ 298.07982 167.7
[M-H]- 274.08332 162.7
[M+NH4]+ 293.12442 173.7
[M+K]+ 314.05376 164.5
[M+H-H2O]+ 258.08786 152.2
[M+HCOO]- 320.08880 180.4
[M+CH3COO]- 334.10445 195.9
[M+Na-2H]- 296.06527 161.6
[M]+ 275.09005 160.5
[M]- 275.09115 160.5
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.