CID 33528

Octhilinone

Structural Information

Molecular Formula

C₁₁H₁₉NOS

SMILES

CCCCCCCCN1C(=O)C=CS1

InChI

InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3

InChIKey

JPMIIZHYYWMHDT-UHFFFAOYSA-N

Compound name

2-octyl-1,2-thiazol-3-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 48
References: 63031
Patents: 213.11873 Da
Monoisotopic Mass: 3.5
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]+	214.126006	148.4
[M+Na]+	236.107948	156.6
[M-H]-	212.111454	150.7
[M+NH4]+	231.152553	168.7
[M+K]+	252.081888	153.4
[M+H-H2O]+	196.115990	142.0
[M+HCOO]-	258.116931	167.0
[M+CH3COO]-	272.132581	186.3
[M+Na-2H]-	234.093396	148.9
[M]+	213.11818142	153.7
[M]-	213.11927858	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe