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: 23054
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]+	101.09609	118.7
[M+Na]+	123.07803	128.0
[M+NH4]+	118.12263	127.6
[M+K]+	139.05197	123.9
[M-H]-	99.081534	122.0
[M+Na-2H]-	121.06348	124.8
[M]+	100.08826	120.9
[M]-	100.08936	120.9

Literature stripe

literature stripe

Patent stripe

patents stripe