CID 285513

Nsc142499

Structural Information

Molecular Formula
C14H13N3O5
SMILES
C1=CC=C(C(=C1)C(=O)NC(CC2=CN=CN2)C(=O)O)C(=O)O
InChI
InChI=1S/C14H13N3O5/c18-12(9-3-1-2-4-10(9)13(19)20)17-11(14(21)22)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey
RRAOGUFKKXXRGP-UHFFFAOYSA-N
Compound name
2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.0855 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09278 166.1
[M+Na]+ 326.07472 170.2
[M-H]- 302.07822 166.5
[M+NH4]+ 321.11932 176.7
[M+K]+ 342.04866 167.4
[M+H-H2O]+ 286.08276 157.8
[M+HCOO]- 348.08370 182.8
[M+CH3COO]- 362.09935 197.6
[M+Na-2H]- 324.06017 165.9
[M]+ 303.08495 163.5
[M]- 303.08605 163.5
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

patents stripe