CID 3131824

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

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=CC(=NN1CCC(=O)O)C
InChI
InChI=1S/C8H12N2O2/c1-6-5-7(2)10(9-6)4-3-8(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
PKTDVEIIOHCFMB-UHFFFAOYSA-N
Compound name
3-(3,5-dimethylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

168.08987 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 136.5
[M+Na]+ 191.07909 147.1
[M+NH4]+ 186.12369 143.0
[M+K]+ 207.05303 144.5
[M-H]- 167.08259 135.4
[M+Na-2H]- 189.06454 140.2
[M]+ 168.08932 137.4
[M]- 168.09042 137.4
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

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