CID 92629

1-tert-butoxy-2-propanol

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

CC(COC(C)(C)C)O

InChI

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

InChIKey

GQCZPFJGIXHZMB-UHFFFAOYSA-N

Compound name

1-[(2-methylpropan-2-yl)oxy]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 10
References: 17075
Patents: 132.11504 Da
Monoisotopic Mass: 0.8
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	130.2
[M+Na]+	155.10426	137.0
[M-H]-	131.10776	129.4
[M+NH4]+	150.14886	152.0
[M+K]+	171.07820	137.4
[M+H-H2O]+	115.11230	126.6
[M+HCOO]-	177.11324	150.2
[M+CH3COO]-	191.12889	172.0
[M+Na-2H]-	153.08971	135.7
[M]+	132.11449	131.7
[M]-	132.11559	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe