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: 4
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]+	171.137956	140.7
[M+Na]+	193.119898	146.5
[M-H]-	169.123404	140.6
[M+NH4]+	188.164503	161.2
[M+K]+	209.093838	145.9
[M+H-H2O]+	153.127940	135.8
[M+HCOO]-	215.128881	162.2
[M+CH3COO]-	229.144531	183.1
[M+Na-2H]-	191.105346	143.3
[M]+	170.13013142	143.8
[M]-	170.13122858	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe