CID 14103424

2-methylhexanedial

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC(CCCC=O)C=O

InChI

InChI=1S/C7H12O2/c1-7(6-9)4-2-3-5-8/h5-7H,2-4H2,1H3

InChIKey

NICDGFIIDLQPAF-UHFFFAOYSA-N

Compound name

2-methylhexanedial

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 556
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]+	129.09100	127.4
[M+Na]+	151.07294	137.6
[M+NH4]+	146.11754	134.9
[M+K]+	167.04688	132.1
[M-H]-	127.07644	126.4
[M+Na-2H]-	149.05839	130.8
[M]+	128.08317	128.3
[M]-	128.08427	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe