CID 13806299

63611-47-2

Structural Information

Molecular Formula

C₆H₁₁ClO₂

SMILES

CC(C)OCC(=O)CCl

InChI

InChI=1S/C6H11ClO2/c1-5(2)9-4-6(8)3-7/h5H,3-4H2,1-2H3

InChIKey

KZHXZSDWLIUHIP-UHFFFAOYSA-N

Compound name

1-chloro-3-propan-2-yloxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 150.04475 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]+	151.052026	128.6
[M+Na]+	173.033968	136.5
[M-H]-	149.037474	129.0
[M+NH4]+	168.078573	150.7
[M+K]+	189.007908	135.3
[M+H-H2O]+	133.042010	125.2
[M+HCOO]-	195.042951	146.6
[M+CH3COO]-	209.058601	175.8
[M+Na-2H]-	171.019416	132.9
[M]+	150.04420142	132.6
[M]-	150.04529858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe