CID 23005990

3-(3,5-dimethyl-1h-pyrazol-4-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC1=C(C(=NN1)C)CC(C)C(=O)O
InChI
InChI=1S/C9H14N2O2/c1-5(9(12)13)4-8-6(2)10-11-7(8)3/h5H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKey
ZJCNNCJYWFIMQY-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.10553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 141.0
[M+Na]+ 205.094748 149.0
[M-H]- 181.098254 139.7
[M+NH4]+ 200.139353 159.0
[M+K]+ 221.068688 146.8
[M+H-H2O]+ 165.102790 134.7
[M+HCOO]- 227.103731 159.3
[M+CH3COO]- 241.119381 178.8
[M+Na-2H]- 203.080196 141.9
[M]+ 182.10498142 140.5
[M]- 182.10607858 140.5
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.