CID 11007917

6-oxoheptanal

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC(=O)CCCCC=O

InChI

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

InChIKey

VAMUJZGXPJBNCL-UHFFFAOYSA-N

Compound name

6-oxoheptanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 238
Patents: 128.08372 Da
Monoisotopic Mass: 0.0
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	126.4
[M+Na]+	151.072938	133.7
[M-H]-	127.076444	126.7
[M+NH4]+	146.117543	148.7
[M+K]+	167.046878	133.4
[M+H-H2O]+	111.080980	122.0
[M+HCOO]-	173.081921	149.9
[M+CH3COO]-	187.097571	173.2
[M+Na-2H]-	149.058386	131.9
[M]+	128.08317142	129.0
[M]-	128.08426858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe