CID 558458

3,3-dimethylhexanal

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCCC(C)(C)CC=O

InChI

InChI=1S/C8H16O/c1-4-5-8(2,3)6-7-9/h7H,4-6H2,1-3H3

InChIKey

IHEORNQYISDNQZ-UHFFFAOYSA-N

Compound name

3,3-dimethylhexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 128.12012 Da
Monoisotopic Mass: 2.5
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]+	129.127396	129.0
[M+Na]+	151.109338	136.3
[M-H]-	127.112844	129.4
[M+NH4]+	146.153943	151.6
[M+K]+	167.083278	135.9
[M+H-H2O]+	111.117380	125.2
[M+HCOO]-	173.118321	151.1
[M+CH3COO]-	187.133971	174.7
[M+Na-2H]-	149.094786	135.9
[M]+	128.11957142	131.4
[M]-	128.12066858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe