CID 62395396

1248324-67-5

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CC(C)C(C1=CN(N=C1)C)C(=O)O

InChI

InChI=1S/C9H14N2O2/c1-6(2)8(9(12)13)7-4-10-11(3)5-7/h4-6,8H,1-3H3,(H,12,13)

InChIKey

PFVLKGPPGGIGPZ-UHFFFAOYSA-N

Compound name

3-methyl-2-(1-methylpyrazol-4-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 182.10553 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.112806	140.6
[M+Na]+	205.094748	147.9
[M-H]-	181.098254	140.5
[M+NH4]+	200.139353	158.9
[M+K]+	221.068688	147.0
[M+H-H2O]+	165.102790	133.9
[M+HCOO]-	227.103731	159.4
[M+CH3COO]-	241.119381	181.1
[M+Na-2H]-	203.080196	141.6
[M]+	182.10498142	141.0
[M]-	182.10607858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe