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]+ 183.11281 141.0
[M+Na]+ 205.09475 149.0
[M-H]- 181.09825 139.7
[M+NH4]+ 200.13935 159.0
[M+K]+ 221.06869 146.8
[M+H-H2O]+ 165.10279 134.7
[M+HCOO]- 227.10373 159.3
[M+CH3COO]- 241.11938 178.8
[M+Na-2H]- 203.08020 141.9
[M]+ 182.10498 140.5
[M]- 182.10608 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.