CID 86289943

(s)-3-acetyloctanal

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCC[C@@H](CC=O)C(=O)C

InChI

InChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1

InChIKey

BMGJNRYEOPZWHH-JTQLQIEISA-N

Compound name

(3S)-3-acetyloctanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3
Patents: 170.13068 Da
Monoisotopic Mass: 1.9
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]+	171.13796	140.7
[M+Na]+	193.11990	146.5
[M-H]-	169.12340	140.6
[M+NH4]+	188.16450	161.2
[M+K]+	209.09384	145.9
[M+H-H2O]+	153.12794	135.8
[M+HCOO]-	215.12888	162.2
[M+CH3COO]-	229.14453	183.1
[M+Na-2H]-	191.10535	143.3
[M]+	170.13013	143.8
[M]-	170.13123	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe