CID 11170973

4-oxocyclohexanecarbaldehyde

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C1CC(=O)CCC1C=O

InChI

InChI=1S/C7H10O2/c8-5-6-1-3-7(9)4-2-6/h5-6H,1-4H2

InChIKey

SFNKUFOBKQJUEB-UHFFFAOYSA-N

Compound name

4-oxocyclohexane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 139
Patents: 126.06808 Da
Monoisotopic Mass: -0.1
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]+	127.07536	125.0
[M+Na]+	149.05730	136.2
[M+NH4]+	144.10190	133.8
[M+K]+	165.03124	130.2
[M-H]-	125.06080	126.6
[M+Na-2H]-	147.04275	130.3
[M]+	126.06753	126.8
[M]-	126.06863	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe