CID 15834353

1h-pyrazole-3-carboxylic acid, 1-(4-carboxyphenyl)-4,5-dihydro-5-oxo-, 3-ethyl ester

Structural Information

Molecular Formula
C13H12N2O5
SMILES
CCOC(=O)C1=NN(C(=O)C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H12N2O5/c1-2-20-13(19)10-7-11(16)15(14-10)9-5-3-8(4-6-9)12(17)18/h3-6H,2,7H2,1H3,(H,17,18)
InChIKey
GAENKRKEATZTPX-UHFFFAOYSA-N
Compound name
4-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

276.07462 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08190 158.4
[M+Na]+ 299.06384 166.4
[M-H]- 275.06734 161.8
[M+NH4]+ 294.10844 172.6
[M+K]+ 315.03778 164.2
[M+H-H2O]+ 259.07188 150.5
[M+HCOO]- 321.07282 177.9
[M+CH3COO]- 335.08847 194.8
[M+Na-2H]- 297.04929 158.9
[M]+ 276.07407 160.6
[M]- 276.07517 160.6
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