CID 67454962

1010836-47-1

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

C1COCC(CO1)CO

InChI

InChI=1S/C6H12O3/c7-3-6-4-8-1-2-9-5-6/h6-7H,1-5H2

InChIKey

GASNYJSTLHYBCX-UHFFFAOYSA-N

Compound name

1,4-dioxepan-6-ylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 132.07864 Da
Monoisotopic Mass: -0.7
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]+	133.085916	119.7
[M+Na]+	155.067858	122.7
[M-H]-	131.071364	123.5
[M+NH4]+	150.112463	136.6
[M+K]+	171.041798	128.7
[M+H-H2O]+	115.075900	115.2
[M+HCOO]-	177.076841	137.5
[M+CH3COO]-	191.092491	169.5
[M+Na-2H]-	153.053306	127.8
[M]+	132.07809142	114.7
[M]-	132.07918858	114.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe