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

10
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 160.3
[M+Na]+ 298.07982 168.2
[M-H]- 274.08332 163.5
[M+NH4]+ 293.12442 174.2
[M+K]+ 314.05376 165.4
[M+H-H2O]+ 258.08786 152.0
[M+HCOO]- 320.08880 181.3
[M+CH3COO]- 334.10445 197.6
[M+Na-2H]- 296.06527 161.1
[M]+ 275.09005 161.4
[M]- 275.09115 161.4
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