CID 10130609

3-isothiazolidinone, 2-octyl-

Structural Information

Molecular Formula

C₁₁H₂₁NOS

SMILES

CCCCCCCCN1C(=O)CCS1

InChI

InChI=1S/C11H21NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h2-10H2,1H3

InChIKey

AVGVFDSUDIUXEU-UHFFFAOYSA-N

Compound name

2-octyl-1,2-thiazolidin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15330
Patents: 215.13438 Da
Monoisotopic Mass: 3.3
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]+	216.141656	151.5
[M+Na]+	238.123598	157.6
[M-H]-	214.127104	153.0
[M+NH4]+	233.168203	171.4
[M+K]+	254.097538	155.0
[M+H-H2O]+	198.131640	145.1
[M+HCOO]-	260.132581	167.2
[M+CH3COO]-	274.148231	187.0
[M+Na-2H]-	236.109046	150.2
[M]+	215.13383142	154.0
[M]-	215.13492858	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe