CID 47002335

4-[4-(2-hydroxyethyl)-3-(methoxycarbonyl)-5-oxo-2,5-dihydro-1h-pyrazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C14H14N2O6
SMILES
COC(=O)C1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)O)CCO
InChI
InChI=1S/C14H14N2O6/c1-22-14(21)11-10(6-7-17)12(18)16(15-11)9-4-2-8(3-5-9)13(19)20/h2-5,15,17H,6-7H2,1H3,(H,19,20)
InChIKey
QIEOWDZGBORLJH-UHFFFAOYSA-N
Compound name
4-[4-(2-hydroxyethyl)-5-methoxycarbonyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.08517 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.092446 165.4
[M+Na]+ 329.074388 173.6
[M-H]- 305.077894 166.7
[M+NH4]+ 324.118993 177.3
[M+K]+ 345.048328 170.1
[M+H-H2O]+ 289.082430 157.8
[M+HCOO]- 351.083371 183.1
[M+CH3COO]- 365.099021 196.6
[M+Na-2H]- 327.059836 164.8
[M]+ 306.08462142 167.4
[M]- 306.08571858 167.4
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

No patent data available for this compound.