CID 2724514

74530-56-6

Structural Information

Molecular Formula

C₈H₁₃ClO₃

SMILES

CC(C)(C)OC(=O)CC(=O)CCl

InChI

InChI=1S/C8H13ClO3/c1-8(2,3)12-7(11)4-6(10)5-9/h4-5H2,1-3H3

InChIKey

DVOUIKQENBFPRS-UHFFFAOYSA-N

Compound name

tert-butyl 4-chloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 192.05533 Da
Monoisotopic Mass: 1.6
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]+	193.06261	139.8
[M+Na]+	215.04455	149.5
[M+NH4]+	210.08915	146.4
[M+K]+	231.01849	145.5
[M-H]-	191.04805	137.2
[M+Na-2H]-	213.03000	142.1
[M]+	192.05478	140.5
[M]-	192.05588	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe