CID 4558743

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

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CCOC(=O)C1=NN(C(=C1)C)CC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C16H18N2O4/c1-4-22-16(20)14-9-11(2)18(17-14)10-15(19)12-5-7-13(21-3)8-6-12/h5-9H,4,10H2,1-3H3
InChIKey
HSOQLDARIPTFDR-UHFFFAOYSA-N
Compound name
ethyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.12665 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 168.8
[M+Na]+ 325.11587 176.9
[M-H]- 301.11937 173.4
[M+NH4]+ 320.16047 183.0
[M+K]+ 341.08981 174.6
[M+H-H2O]+ 285.12391 160.2
[M+HCOO]- 347.12485 189.9
[M+CH3COO]- 361.14050 204.3
[M+Na-2H]- 323.10132 169.0
[M]+ 302.12610 174.6
[M]- 302.12720 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.