CID 30491485

3-(4-formyl-3,5-dimethyl-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CC1=C(C(=NN1CCC(=O)O)C)C=O
InChI
InChI=1S/C9H12N2O3/c1-6-8(5-12)7(2)11(10-6)4-3-9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKey
FKJNKKNNONMCEN-UHFFFAOYSA-N
Compound name
3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

196.0848 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.092076 140.8
[M+Na]+ 219.074018 150.6
[M-H]- 195.077524 141.2
[M+NH4]+ 214.118623 159.2
[M+K]+ 235.047958 148.6
[M+H-H2O]+ 179.082060 134.5
[M+HCOO]- 241.083001 162.0
[M+CH3COO]- 255.098651 182.9
[M+Na-2H]- 217.059466 142.9
[M]+ 196.08425142 144.0
[M]- 196.08534858 144.0
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

patents stripe