CID 123496

40635-66-3

Structural Information

Molecular Formula

SMILES

CC(=O)OC(C)(C)C(=O)Cl

InChI

InChI=1S/C6H9ClO3/c1-4(8)10-6(2,3)5(7)9/h1-3H3

InChIKey

RBTCRFLJLUNCLL-UHFFFAOYSA-N

Compound name

(1-chloro-2-methyl-1-oxopropan-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1175
Patents: 164.02402 Da
Monoisotopic Mass: 1.3
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]+	165.03130	128.7
[M+Na]+	187.01324	137.4
[M-H]-	163.01674	129.6
[M+NH4]+	182.05784	150.5
[M+K]+	202.98718	136.5
[M+H-H2O]+	147.02128	126.0
[M+HCOO]-	209.02222	145.8
[M+CH3COO]-	223.03787	176.4
[M+Na-2H]-	184.99869	134.0
[M]+	164.02347	133.1
[M]-	164.02457	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe