CID 84716101

2241142-57-2

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

C1COCC(CN1)CO

InChI

InChI=1S/C6H13NO2/c8-4-6-3-7-1-2-9-5-6/h6-8H,1-5H2

InChIKey

QMCRVSLUQWMWKS-UHFFFAOYSA-N

Compound name

1,4-oxazepan-6-ylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 131.09464 Da
Monoisotopic Mass: -1.0
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]+	132.10192	122.4
[M+Na]+	154.08386	125.2
[M-H]-	130.08736	122.9
[M+NH4]+	149.12846	138.7
[M+K]+	170.05780	129.1
[M+H-H2O]+	114.09190	116.5
[M+HCOO]-	176.09284	138.2
[M+CH3COO]-	190.10849	167.5
[M+Na-2H]-	152.06931	128.9
[M]+	131.09409	114.2
[M]-	131.09519	114.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe