CID 19576815

Methyl 1-(2-ethoxy-2-oxoethyl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C9H12N2O4
SMILES
CCOC(=O)CN1C(=CC=N1)C(=O)OC
InChI
InChI=1S/C9H12N2O4/c1-3-15-8(12)6-11-7(4-5-10-11)9(13)14-2/h4-5H,3,6H2,1-2H3
InChIKey
NDUKCFDUVAAYLX-UHFFFAOYSA-N
Compound name
methyl 2-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.07971 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 144.3
[M+Na]+ 235.06893 152.4
[M-H]- 211.07243 145.5
[M+NH4]+ 230.11353 162.1
[M+K]+ 251.04287 152.4
[M+H-H2O]+ 195.07697 137.0
[M+HCOO]- 257.07791 166.3
[M+CH3COO]- 271.09356 184.6
[M+Na-2H]- 233.05438 147.1
[M]+ 212.07916 149.2
[M]- 212.08026 149.2
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.