CID 217530

38920-60-4

Structural Information

Molecular Formula

C₁₃H₂₇NS

SMILES

C1CCC(C1)CCCCCCNCCS

InChI

InChI=1S/C13H27NS/c15-12-11-14-10-6-2-1-3-7-13-8-4-5-9-13/h13-15H,1-12H2

InChIKey

VMQNZMOHMZJVEA-UHFFFAOYSA-N

Compound name

2-(6-cyclopentylhexylamino)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 229.18642 Da
Monoisotopic Mass: 4.6
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	157.8
[M+Na]+	252.17564	160.8
[M-H]-	228.17914	159.7
[M+NH4]+	247.22024	177.8
[M+K]+	268.14958	157.7
[M+H-H2O]+	212.18368	151.1
[M+HCOO]-	274.18462	174.5
[M+CH3COO]-	288.20027	193.0
[M+Na-2H]-	250.16109	156.6
[M]+	229.18587	158.5
[M]-	229.18697	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.