CID 262598

6139-83-9

Structural Information

Molecular Formula

C₈H₁₇ClO₂

SMILES

CCOC(CCCCl)OCC

InChI

InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3

InChIKey

JGGRHRMHOUWCDX-UHFFFAOYSA-N

Compound name

4-chloro-1,1-diethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 215
Patents: 180.0917 Da
Monoisotopic Mass: 2.1
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]+	181.09898	139.6
[M+Na]+	203.08092	146.5
[M-H]-	179.08442	139.4
[M+NH4]+	198.12552	160.7
[M+K]+	219.05486	145.0
[M+H-H2O]+	163.08896	135.6
[M+HCOO]-	225.08990	157.7
[M+CH3COO]-	239.10555	181.9
[M+Na-2H]-	201.06637	144.0
[M]+	180.09115	145.7
[M]-	180.09225	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe