CID 117273907

1849315-11-2

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

C1COCC(CO1)C=O

InChI

InChI=1S/C6H10O3/c7-3-6-4-8-1-2-9-5-6/h3,6H,1-2,4-5H2

InChIKey

XHDZANVTSRHGGN-UHFFFAOYSA-N

Compound name

1,4-dioxepane-6-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 130.06299 Da
Monoisotopic Mass: -0.8
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]+	131.07027	117.6
[M+Na]+	153.05221	121.3
[M-H]-	129.05571	122.8
[M+NH4]+	148.09681	135.2
[M+K]+	169.02615	127.6
[M+H-H2O]+	113.06025	113.1
[M+HCOO]-	175.06119	137.0
[M+CH3COO]-	189.07684	171.2
[M+Na-2H]-	151.03766	126.2
[M]+	130.06244	113.8
[M]-	130.06354	113.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.