CID 20554059

6-hydroxy-2,6-dimethylheptanal

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

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

InChI

InChI=1S/C9H18O2/c1-8(7-10)5-4-6-9(2,3)11/h7-8,11H,4-6H2,1-3H3

InChIKey

RZMKWPVZPKIDLU-UHFFFAOYSA-N

Compound name

6-hydroxy-2,6-dimethylheptanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 158.13068 Da
Monoisotopic Mass: 1.2
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]+	159.13796	137.4
[M+Na]+	181.11990	146.3
[M+NH4]+	176.16450	144.2
[M+K]+	197.09384	142.0
[M-H]-	157.12340	135.3
[M+Na-2H]-	179.10535	139.7
[M]+	158.13013	137.8
[M]-	158.13123	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe