CID 4558743

618070-59-0

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]+ 303.133926 168.8
[M+Na]+ 325.115868 176.9
[M-H]- 301.119374 173.4
[M+NH4]+ 320.160473 183.0
[M+K]+ 341.089808 174.6
[M+H-H2O]+ 285.123910 160.2
[M+HCOO]- 347.124851 189.9
[M+CH3COO]- 361.140501 204.3
[M+Na-2H]- 323.101316 169.0
[M]+ 302.12610142 174.6
[M]- 302.12719858 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.