CID 12492953

70608-99-0

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCOC(=O)C1=CC(=O)N(N1)CC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10/h3-8,14H,2,9H2,1H3
InChIKey
BRGLFFCEZVTZMK-UHFFFAOYSA-N
Compound name
ethyl 2-benzyl-3-oxo-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

246.10045 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 153.8
[M+Na]+ 269.089668 162.3
[M-H]- 245.093174 157.1
[M+NH4]+ 264.134273 169.5
[M+K]+ 285.063608 158.7
[M+H-H2O]+ 229.097710 145.7
[M+HCOO]- 291.098651 175.2
[M+CH3COO]- 305.114301 188.7
[M+Na-2H]- 267.075116 156.8
[M]+ 246.09990142 155.4
[M]- 246.10099858 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