CID 85977

2-propanol, 1-chloro-3-(hexyloxy)-

Structural Information

Molecular Formula

C₉H₁₉ClO₂

SMILES

CCCCCCOCC(CCl)O

InChI

InChI=1S/C9H19ClO2/c1-2-3-4-5-6-12-8-9(11)7-10/h9,11H,2-8H2,1H3

InChIKey

DNZUNVIOUMBUHF-UHFFFAOYSA-N

Compound name

1-chloro-3-hexoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 19
Patents: 194.10736 Da
Monoisotopic Mass: 2.4
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]+	195.11464	144.8
[M+Na]+	217.09658	150.9
[M-H]-	193.10008	143.1
[M+NH4]+	212.14118	164.6
[M+K]+	233.07052	148.2
[M+H-H2O]+	177.10462	140.9
[M+HCOO]-	239.10556	161.1
[M+CH3COO]-	253.12121	182.2
[M+Na-2H]-	215.08203	148.1
[M]+	194.10681	149.3
[M]-	194.10791	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe