CID 5271912

4-(carboxyamino)-3-imidazol-1-yl-benzoic acid

Structural Information

Molecular Formula
C11H9N3O4
SMILES
C1=CC(=C(C=C1C(=O)O)N2C=CN=C2)NC(=O)O
InChI
InChI=1S/C11H9N3O4/c15-10(16)7-1-2-8(13-11(17)18)9(5-7)14-4-3-12-6-14/h1-6,13H,(H,15,16)(H,17,18)
InChIKey
LBGPGTYAZLSCGZ-UHFFFAOYSA-N
Compound name
4-(carboxyamino)-3-imidazol-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.05931 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06659 151.1
[M+Na]+ 270.04853 158.5
[M-H]- 246.05203 153.4
[M+NH4]+ 265.09313 165.4
[M+K]+ 286.02247 155.7
[M+H-H2O]+ 230.05657 143.1
[M+HCOO]- 292.05751 171.9
[M+CH3COO]- 306.07316 188.6
[M+Na-2H]- 268.03398 154.2
[M]+ 247.05876 150.2
[M]- 247.05986 150.2
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.