CID 70612

2-methylenehexanal

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCCCC(=C)C=O

InChI

InChI=1S/C7H12O/c1-3-4-5-7(2)6-8/h6H,2-5H2,1H3

InChIKey

IWEWQGKFUYQGSN-UHFFFAOYSA-N

Compound name

2-methylidenehexanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 665
Patents: 112.08881 Da
Monoisotopic Mass: 2.2
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]+	113.096086	123.3
[M+Na]+	135.078028	130.5
[M-H]-	111.081534	123.6
[M+NH4]+	130.122633	146.2
[M+K]+	151.051968	129.9
[M+H-H2O]+	95.086070	119.1
[M+HCOO]-	157.087011	146.5
[M+CH3COO]-	171.102661	171.3
[M+Na-2H]-	133.063476	128.8
[M]+	112.08826142	124.4
[M]-	112.08935858	124.4

Literature stripe

literature stripe

Patent stripe

patents stripe