CID 3403603

Ethyl 1-benzyl-3-phenyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C19H18N2O2
SMILES
CCOC(=O)C1=CC(=NN1CC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H18N2O2/c1-2-23-19(22)18-13-17(16-11-7-4-8-12-16)20-21(18)14-15-9-5-3-6-10-15/h3-13H,2,14H2,1H3
InChIKey
NALCDGDGLJAMQW-UHFFFAOYSA-N
Compound name
ethyl 2-benzyl-5-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

306.13684 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14412 172.5
[M+Na]+ 329.12606 179.9
[M-H]- 305.12956 179.7
[M+NH4]+ 324.17066 185.9
[M+K]+ 345.10000 175.0
[M+H-H2O]+ 289.13410 162.3
[M+HCOO]- 351.13504 194.3
[M+CH3COO]- 365.15069 203.7
[M+Na-2H]- 327.11151 174.9
[M]+ 306.13629 174.6
[M]- 306.13739 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe