CID 3061410

79128-41-9

Structural Information

Molecular Formula

C₁₃H₂₇NS

SMILES

CCCCCCCCCC1NCCCS1

InChI

InChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-10-13-14-11-9-12-15-13/h13-14H,2-12H2,1H3

InChIKey

MBIQPJFHHPEFDL-UHFFFAOYSA-N

Compound name

2-nonyl-1,3-thiazinane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.18642 Da
Monoisotopic Mass: 5.2
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]+	230.19370	156.5
[M+Na]+	252.17564	158.9
[M-H]-	228.17914	155.4
[M+NH4]+	247.22024	173.0
[M+K]+	268.14958	154.9
[M+H-H2O]+	212.18368	149.5
[M+HCOO]-	274.18462	167.4
[M+CH3COO]-	288.20027	188.4
[M+Na-2H]-	250.16109	155.9
[M]+	229.18587	154.4
[M]-	229.18697	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.