CID 5140171

618070-39-6

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]+ 287.139016 166.1
[M+Na]+ 309.120958 174.3
[M-H]- 285.124464 170.7
[M+NH4]+ 304.165563 181.0
[M+K]+ 325.094898 171.4
[M+H-H2O]+ 269.129000 157.6
[M+HCOO]- 331.129941 187.0
[M+CH3COO]- 345.145591 202.2
[M+Na-2H]- 307.106406 166.2
[M]+ 286.13119142 170.4
[M]- 286.13228858 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.