CID 106457

Hexanal, 3,3,5-trimethyl-

Structural Information

Molecular Formula

C₉H₁₈O

SMILES

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

InChI

InChI=1S/C9H18O/c1-8(2)7-9(3,4)5-6-10/h6,8H,5,7H2,1-4H3

InChIKey

GNEQOLFOUYGYKZ-UHFFFAOYSA-N

Compound name

3,3,5-trimethylhexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 142.13577 Da
Monoisotopic Mass: 2.7
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]+	143.14305	134.1
[M+Na]+	165.12499	144.0
[M+NH4]+	160.16959	141.9
[M+K]+	181.09893	138.9
[M-H]-	141.12849	133.1
[M+Na-2H]-	163.11044	137.5
[M]+	142.13522	135.1
[M]-	142.13632	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe