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
2
Annotation Hits

3
References

21
Patents

168.08987 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 135.3
[M+Na]+ 191.079088 144.5
[M-H]- 167.082594 135.5
[M+NH4]+ 186.123693 154.7
[M+K]+ 207.053028 142.9
[M+H-H2O]+ 151.087130 128.9
[M+HCOO]- 213.088071 156.5
[M+CH3COO]- 227.103721 177.4
[M+Na-2H]- 189.064536 138.5
[M]+ 168.08932142 137.0
[M]- 168.09041858 137.0
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