CID 5140171

Ethyl 3-methyl-1-(2-(4-methylphenyl)-2-oxoethyl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CCOC(=O)C1=CC(=NN1CC(=O)C2=CC=C(C=C2)C)C
InChI
InChI=1S/C16H18N2O3/c1-4-21-16(20)14-9-12(3)17-18(14)10-15(19)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3
InChIKey
NMZNPWAHWPQXES-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13174 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 166.1
[M+Na]+ 309.12096 174.3
[M-H]- 285.12446 170.7
[M+NH4]+ 304.16556 181.0
[M+K]+ 325.09490 171.4
[M+H-H2O]+ 269.12900 157.6
[M+HCOO]- 331.12994 187.0
[M+CH3COO]- 345.14559 202.2
[M+Na-2H]- 307.10641 166.2
[M]+ 286.13119 170.4
[M]- 286.13229 170.4
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

No patent data available for this compound.