CID 3631052

2-oxepanol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

C1CCC(OCC1)O

InChI

InChI=1S/C6H12O2/c7-6-4-2-1-3-5-8-6/h6-7H,1-5H2

InChIKey

IEBBEWQHXJJMNB-UHFFFAOYSA-N

Compound name

oxepan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 116.08373 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]+	117.09101	117.0
[M+Na]+	139.07295	119.9
[M-H]-	115.07645	120.2
[M+NH4]+	134.11755	135.7
[M+K]+	155.04689	124.7
[M+H-H2O]+	99.080990	112.7
[M+HCOO]-	161.08193	135.4
[M+CH3COO]-	175.09758	167.4
[M+Na-2H]-	137.05840	124.1
[M]+	116.08318	110.0
[M]-	116.08428	110.0

Literature stripe

literature stripe

Patent stripe

patents stripe