CID 11062394

3,3-dimethylhex-5-enal

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(C)(CC=C)CC=O

InChI

InChI=1S/C8H14O/c1-4-5-8(2,3)6-7-9/h4,7H,1,5-6H2,2-3H3

InChIKey

KJQUCRKOALWQCH-UHFFFAOYSA-N

Compound name

3,3-dimethylhex-5-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 126.10446 Da
Monoisotopic Mass: 2.0
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]+	127.11174	128.8
[M+Na]+	149.09368	139.3
[M+NH4]+	144.13828	136.6
[M+K]+	165.06762	133.5
[M-H]-	125.09718	127.8
[M+Na-2H]-	147.07913	132.7
[M]+	126.10391	129.9
[M]-	126.10501	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe