CID 45588612

1-(4-chlorophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H11ClN2O4
SMILES
C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)O)CCO)Cl
InChI
InChI=1S/C12H11ClN2O4/c13-7-1-3-8(4-2-7)15-11(17)9(5-6-16)10(14-15)12(18)19/h1-4,14,16H,5-6H2,(H,18,19)
InChIKey
SPJLANAYHGFDJS-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.04074 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04802 159.8
[M+Na]+ 305.02996 172.1
[M+NH4]+ 300.07456 165.0
[M+K]+ 321.00390 169.3
[M-H]- 281.03346 159.3
[M+Na-2H]- 303.01541 164.1
[M]+ 282.04019 161.3
[M]- 282.04129 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.