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]+ 197.128466 145.2
[M+Na]+ 219.110408 152.1
[M-H]- 195.113914 144.9
[M+NH4]+ 214.155013 163.0
[M+K]+ 235.084348 151.0
[M+H-H2O]+ 179.118450 138.4
[M+HCOO]- 241.119391 163.8
[M+CH3COO]- 255.135041 184.0
[M+Na-2H]- 217.095856 145.7
[M]+ 196.12064142 146.0
[M]- 196.12173858 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.