CID 65916997

Oxepane-4-carbaldehyde

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

C1CC(CCOC1)C=O

InChI

InChI=1S/C7H12O2/c8-6-7-2-1-4-9-5-3-7/h6-7H,1-5H2

InChIKey

BBVZOEQHRCNLQJ-UHFFFAOYSA-N

Compound name

oxepane-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 128.08372 Da
Monoisotopic Mass: 0.4
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]+	129.090996	119.4
[M+Na]+	151.072938	122.7
[M-H]-	127.076444	123.8
[M+NH4]+	146.117543	138.3
[M+K]+	167.046878	127.5
[M+H-H2O]+	111.080980	114.9
[M+HCOO]-	173.081921	139.2
[M+CH3COO]-	187.097571	172.0
[M+Na-2H]-	149.058386	126.6
[M]+	128.08317142	114.0
[M]-	128.08426858	114.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe