CID 62394873

2-(1-ethyl-1h-pyrazol-4-yl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CCN1C=C(C=N1)C(C(C)C)C(=O)O
InChI
InChI=1S/C10H16N2O2/c1-4-12-6-8(5-11-12)9(7(2)3)10(13)14/h5-7,9H,4H2,1-3H3,(H,13,14)
InChIKey
XALJTDSVJJELIX-UHFFFAOYSA-N
Compound name
2-(1-ethylpyrazol-4-yl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.12119 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.12847 145.2
[M+Na]+ 219.11041 152.1
[M-H]- 195.11391 144.9
[M+NH4]+ 214.15501 163.0
[M+K]+ 235.08435 151.0
[M+H-H2O]+ 179.11845 138.4
[M+HCOO]- 241.11939 163.8
[M+CH3COO]- 255.13504 184.0
[M+Na-2H]- 217.09586 145.7
[M]+ 196.12064 146.0
[M]- 196.12174 146.0
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.