CID 4166529

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

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CCOC(=O)C1=CC(=NN1C)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey
JDJQHVJXMXXKFO-UHFFFAOYSA-N
Compound name
ethyl 1-methyl-3-phenylpyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

230.10553 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 151.0
[M+Na]+ 253.094748 159.8
[M-H]- 229.098254 155.5
[M+NH4]+ 248.139353 168.2
[M+K]+ 269.068688 157.0
[M+H-H2O]+ 213.102790 142.7
[M+HCOO]- 275.103731 173.5
[M+CH3COO]- 289.119381 189.9
[M+Na-2H]- 251.080196 154.4
[M]+ 230.10498142 153.7
[M]- 230.10607858 153.7
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