CID 3162904

890597-37-2

Structural Information

Molecular Formula

C₉H₁₃ClN₂O₂

SMILES

CC1=C(C(=NN1CC(C)C(=O)O)C)Cl

InChI

InChI=1S/C9H13ClN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)

InChIKey

BAKDQYHGSMTKMU-UHFFFAOYSA-N

Compound name

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 216.06656 Da
Monoisotopic Mass: 1.7
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]+	217.07384	144.9
[M+Na]+	239.05578	154.9
[M-H]-	215.05928	145.2
[M+NH4]+	234.10038	163.3
[M+K]+	255.02972	151.6
[M+H-H2O]+	199.06382	139.3
[M+HCOO]-	261.06476	160.1
[M+CH3COO]-	275.08041	186.3
[M+Na-2H]-	237.04123	145.3
[M]+	216.06601	148.4
[M]-	216.06711	148.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.