CID 3038607

Brn 1467012

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃

SMILES

CC(=O)CC(=O)OCC1=CC(=CN=C1)Cl

InChI

InChI=1S/C10H10ClNO3/c1-7(13)2-10(14)15-6-8-3-9(11)5-12-4-8/h3-5H,2,6H2,1H3

InChIKey

ZROAVUQNQUOBGK-UHFFFAOYSA-N

Compound name

(5-chloro-3-pyridinyl)methyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.03493 Da
Monoisotopic Mass: 1.0
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]+	228.042206	144.3
[M+Na]+	250.024148	153.1
[M-H]-	226.027654	146.7
[M+NH4]+	245.068753	162.0
[M+K]+	265.998088	150.2
[M+H-H2O]+	210.032190	138.4
[M+HCOO]-	272.033131	161.9
[M+CH3COO]-	286.048781	187.2
[M+Na-2H]-	248.009596	148.7
[M]+	227.03438142	149.1
[M]-	227.03547858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.