CID 11618

Oxepane

Structural Information

Molecular Formula

C₆H₁₂O

SMILES

C1CCCOCC1

InChI

InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2

InChIKey

UHHKSVZZTYJVEG-UHFFFAOYSA-N

Compound name

oxepane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 23
References: 25748
Patents: 100.08881 Da
Monoisotopic Mass: 1.3
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]+	101.096086	113.5
[M+Na]+	123.078028	116.1
[M-H]-	99.081534	117.7
[M+NH4]+	118.122633	133.3
[M+K]+	139.051968	121.0
[M+H-H2O]+	83.086070	109.2
[M+HCOO]-	145.087011	133.2
[M+CH3COO]-	159.102661	167.2
[M+Na-2H]-	121.063476	121.9
[M]+	100.08826142	106.7
[M]-	100.08935858	106.7

Literature stripe

literature stripe

Patent stripe

patents stripe