CID 30491482

949020-60-4

Structural Information

Molecular Formula
C10H14N2O3
SMILES
CC1=C(C(=NN1CCC(=O)OC)C)C=O
InChI
InChI=1S/C10H14N2O3/c1-7-9(6-13)8(2)12(11-7)5-4-10(14)15-3/h6H,4-5H2,1-3H3
InChIKey
NDUFFKJPKSHLPD-UHFFFAOYSA-N
Compound name
methyl 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.10045 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.10773 144.6
[M+Na]+ 233.08967 154.5
[M-H]- 209.09317 146.3
[M+NH4]+ 228.13427 163.2
[M+K]+ 249.06361 153.2
[M+H-H2O]+ 193.09771 137.9
[M+HCOO]- 255.09865 167.0
[M+CH3COO]- 269.11430 187.8
[M+Na-2H]- 231.07512 146.7
[M]+ 210.09990 150.0
[M]- 210.10100 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.