CID 353972

Ethyl 1-benzyl-5-hydroxy-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCOC(=O)C1=CNN(C1=O)CC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c1-2-18-13(17)11-8-14-15(12(11)16)9-10-6-4-3-5-7-10/h3-8,14H,2,9H2,1H3
InChIKey
KDBJJPVHBRLKKR-UHFFFAOYSA-N
Compound name
ethyl 2-benzyl-3-oxo-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

246.10045 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 153.8
[M+Na]+ 269.08967 162.3
[M-H]- 245.09317 157.1
[M+NH4]+ 264.13427 169.5
[M+K]+ 285.06361 158.7
[M+H-H2O]+ 229.09771 145.7
[M+HCOO]- 291.09865 175.2
[M+CH3COO]- 305.11430 188.7
[M+Na-2H]- 267.07512 156.8
[M]+ 246.09990 155.4
[M]- 246.10100 155.4
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