CID 124240

Pirotiodecane

Structural Information

Molecular Formula

C₁₆H₃₁NOS

SMILES

CCCCCCCCCCSCCN1CCCC1=O

InChI

InChI=1S/C16H31NOS/c1-2-3-4-5-6-7-8-9-14-19-15-13-17-12-10-11-16(17)18/h2-15H2,1H3

InChIKey

VDPRSOCKHVPZRS-UHFFFAOYSA-N

Compound name

1-(2-decylsulfanylethyl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 748
Patents: 285.21265 Da
Monoisotopic Mass: 4.9
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]+	286.21993	173.2
[M+Na]+	308.20187	177.0
[M-H]-	284.20537	173.7
[M+NH4]+	303.24647	190.2
[M+K]+	324.17581	173.1
[M+H-H2O]+	268.20991	165.8
[M+HCOO]-	330.21085	187.2
[M+CH3COO]-	344.22650	201.9
[M+Na-2H]-	306.18732	169.4
[M]+	285.21210	177.4
[M]-	285.21320	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe