CID 122171663

4-[3-(methoxycarbonyl)-1h-pyrazol-1-yl]butanoic acid

Structural Information

Molecular Formula
C9H12N2O4
SMILES
COC(=O)C1=NN(C=C1)CCCC(=O)O
InChI
InChI=1S/C9H12N2O4/c1-15-9(14)7-4-6-11(10-7)5-2-3-8(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKey
YRTXBAJSMDLJGW-UHFFFAOYSA-N
Compound name
4-(3-methoxycarbonylpyrazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.07971 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 144.9
[M+Na]+ 235.06893 152.5
[M-H]- 211.07243 144.6
[M+NH4]+ 230.11353 161.8
[M+K]+ 251.04287 151.6
[M+H-H2O]+ 195.07697 137.8
[M+HCOO]- 257.07791 165.3
[M+CH3COO]- 271.09356 182.7
[M+Na-2H]- 233.05438 147.2
[M]+ 212.07916 148.0
[M]- 212.08026 148.0
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.