CID 146050245

4-[3-(4-chlorobutoxy)propoxy]butan-1-ol

Structural Information

Molecular Formula

C₁₁H₂₃ClO₃

SMILES

C(CCOCCCOCCCCCl)CO

InChI

InChI=1S/C11H23ClO3/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h13H,1-11H2

InChIKey

NPDFZPVUEJJXOH-UHFFFAOYSA-N

Compound name

4-[3-(4-chlorobutoxy)propoxy]butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.13358 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]+	239.14086	155.9
[M+Na]+	261.12280	161.3
[M-H]-	237.12630	153.6
[M+NH4]+	256.16740	173.9
[M+K]+	277.09674	158.1
[M+H-H2O]+	221.13084	151.2
[M+HCOO]-	283.13178	172.8
[M+CH3COO]-	297.14743	189.3
[M+Na-2H]-	259.10825	159.4
[M]+	238.13303	163.3
[M]-	238.13413	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe