CID 79992

2-(decylamino)ethanethiol

Structural Information

Molecular Formula

C₁₂H₂₇NS

SMILES

CCCCCCCCCCNCCS

InChI

InChI=1S/C12H27NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h13-14H,2-12H2,1H3

InChIKey

WOWHRXFAFVDNAP-UHFFFAOYSA-N

Compound name

2-(decylamino)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 58
Patents: 217.18642 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]+	218.19370	154.3
[M+Na]+	240.17564	158.2
[M-H]-	216.17914	153.5
[M+NH4]+	235.22024	173.3
[M+K]+	256.14958	155.2
[M+H-H2O]+	200.18368	148.0
[M+HCOO]-	262.18462	171.6
[M+CH3COO]-	276.20027	194.1
[M+Na-2H]-	238.16109	155.0
[M]+	217.18587	159.0
[M]-	217.18697	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe