CID 50988002

3-(ethoxycarbonyl)-1-phenyl-4,5-dihydro-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CCOC(=O)C1=NN(C(C1)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O4/c1-2-19-13(18)10-8-11(12(16)17)15(14-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,16,17)
InChIKey
HXBYYNZWNKGFBI-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-2-phenyl-3,4-dihydropyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09537 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 157.5
[M+Na]+ 285.08459 164.5
[M-H]- 261.08809 160.5
[M+NH4]+ 280.12919 172.2
[M+K]+ 301.05853 162.2
[M+H-H2O]+ 245.09263 149.4
[M+HCOO]- 307.09357 176.7
[M+CH3COO]- 321.10922 192.1
[M+Na-2H]- 283.07004 158.5
[M]+ 262.09482 158.5
[M]- 262.09592 158.5
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

No patent data available for this compound.