CID 20592388

65626-22-4

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1(CCOCC1)C=O

InChI

InChI=1S/C7H12O2/c1-7(6-8)2-4-9-5-3-7/h6H,2-5H2,1H3

InChIKey

XZWKQAMCAQYQGL-UHFFFAOYSA-N

Compound name

4-methyloxane-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 277
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	124.4
[M+Na]+	151.072938	130.8
[M-H]-	127.076444	128.4
[M+NH4]+	146.117543	147.0
[M+K]+	167.046878	131.8
[M+H-H2O]+	111.080980	120.0
[M+HCOO]-	173.081921	145.1
[M+CH3COO]-	187.097571	169.0
[M+Na-2H]-	149.058386	133.0
[M]+	128.08317142	122.4
[M]-	128.08426858	122.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe