CID 118605

Isobutoxypropanol

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CC(C)COCCCO

InChI

InChI=1S/C7H16O2/c1-7(2)6-9-5-3-4-8/h7-8H,3-6H2,1-2H3

InChIKey

BUIXEGYUDCDLCD-UHFFFAOYSA-N

Compound name

3-(2-methylpropoxy)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 830
Patents: 132.11504 Da
Monoisotopic Mass: 1.1
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]+	133.12232	130.7
[M+Na]+	155.10426	136.9
[M-H]-	131.10776	129.5
[M+NH4]+	150.14886	152.2
[M+K]+	171.07820	136.9
[M+H-H2O]+	115.11230	126.3
[M+HCOO]-	177.11324	152.2
[M+CH3COO]-	191.12889	172.3
[M+Na-2H]-	153.08971	135.5
[M]+	132.11449	132.7
[M]-	132.11559	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe