CID 16777272

168619-17-8

Structural Information

Molecular Formula
C13H13N3O4
SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=CC(=C2)C(=O)O)N
InChI
InChI=1S/C13H13N3O4/c1-2-20-13(19)10-7-15-16(11(10)14)9-5-3-4-8(6-9)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)
InChIKey
CVQFKDKJUZKJFC-UHFFFAOYSA-N
Compound name
3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

275.0906 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 161.5
[M+Na]+ 298.07982 171.5
[M+NH4]+ 293.12442 166.1
[M+K]+ 314.05376 170.2
[M-H]- 274.08332 161.8
[M+Na-2H]- 296.06527 165.8
[M]+ 275.09005 162.5
[M]- 275.09115 162.5
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