CID 31904

1-isobutoxypropan-2-ol

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CC(C)COCC(C)O

InChI

InChI=1S/C7H16O2/c1-6(2)4-9-5-7(3)8/h6-8H,4-5H2,1-3H3

InChIKey

MWGRRMQNSQNFID-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1884
Patents: 132.11504 Da
Monoisotopic Mass: 1.2
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	131.0
[M+Na]+	155.10426	137.0
[M-H]-	131.10776	129.9
[M+NH4]+	150.14886	152.4
[M+K]+	171.07820	137.4
[M+H-H2O]+	115.11230	126.7
[M+HCOO]-	177.11324	151.5
[M+CH3COO]-	191.12889	173.2
[M+Na-2H]-	153.08971	134.5
[M]+	132.11449	132.4
[M]-	132.11559	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe