CID 15827

5-methylhexanal

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CC(C)CCCC=O

InChI

InChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3

InChIKey

GEKRISJWBAIIAA-UHFFFAOYSA-N

Compound name

5-methylhexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2410
Patents: 114.10446 Da
Monoisotopic Mass: 1.9
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]+	115.111736	125.0
[M+Na]+	137.093678	131.9
[M-H]-	113.097184	125.3
[M+NH4]+	132.138283	147.9
[M+K]+	153.067618	131.9
[M+H-H2O]+	97.101720	120.7
[M+HCOO]-	159.102661	148.0
[M+CH3COO]-	173.118311	172.2
[M+Na-2H]-	135.079126	130.5
[M]+	114.10391142	126.8
[M]-	114.10500858	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe