CID 64449034

1339716-39-0

Structural Information

Molecular Formula
C10H14N2O3
SMILES
CC1=NN(C=C1C(=O)O)CC2CCCO2
InChI
InChI=1S/C10H14N2O3/c1-7-9(10(13)14)6-12(11-7)5-8-3-2-4-15-8/h6,8H,2-5H2,1H3,(H,13,14)
InChIKey
WUELVMMYCXYQEP-UHFFFAOYSA-N
Compound name
3-methyl-1-(oxolan-2-ylmethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.10045 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.10773 145.7
[M+Na]+ 233.08967 152.9
[M-H]- 209.09317 149.3
[M+NH4]+ 228.13427 163.1
[M+K]+ 249.06361 152.3
[M+H-H2O]+ 193.09771 138.8
[M+HCOO]- 255.09865 164.8
[M+CH3COO]- 269.11430 182.2
[M+Na-2H]- 231.07512 146.4
[M]+ 210.09990 145.5
[M]- 210.10100 145.5
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.