CID 537415

2-isopropyl-5-oxohexanal

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

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

InChI

InChI=1S/C9H16O2/c1-7(2)9(6-10)5-4-8(3)11/h6-7,9H,4-5H2,1-3H3

InChIKey

JUZXYQBZHRMZNQ-UHFFFAOYSA-N

Compound name

5-oxo-2-propan-2-ylhexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 156.11504 Da
Monoisotopic Mass: 1.0
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]+	157.122316	135.9
[M+Na]+	179.104258	141.9
[M-H]-	155.107764	136.1
[M+NH4]+	174.148863	156.9
[M+K]+	195.078198	142.0
[M+H-H2O]+	139.112300	131.3
[M+HCOO]-	201.113241	156.7
[M+CH3COO]-	215.128891	181.0
[M+Na-2H]-	177.089706	137.8
[M]+	156.11449142	138.0
[M]-	156.11558858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe