CID 122536

4-chloro-1,1-dimethoxybutane

Structural Information

Molecular Formula

C₆H₁₃ClO₂

SMILES

COC(CCCCl)OC

InChI

InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3

InChIKey

LTLKJYMNUSSFAH-UHFFFAOYSA-N

Compound name

4-chloro-1,1-dimethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 324
Patents: 152.06041 Da
Monoisotopic Mass: 1.4
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]+	153.06769	130.1
[M+Na]+	175.04963	137.9
[M-H]-	151.05313	130.4
[M+NH4]+	170.09423	152.3
[M+K]+	191.02357	136.9
[M+H-H2O]+	135.05767	126.6
[M+HCOO]-	197.05861	148.9
[M+CH3COO]-	211.07426	175.9
[M+Na-2H]-	173.03508	135.6
[M]+	152.05986	135.4
[M]-	152.06096	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe