CID 145867239

2273354-38-2

Structural Information

Molecular Formula

C₁₁H₂₁NS

SMILES

CC(C)(C)SCCN(C)CCC#C

InChI

InChI=1S/C11H21NS/c1-6-7-8-12(5)9-10-13-11(2,3)4/h1H,7-10H2,2-5H3

InChIKey

JUUJRJTZVJJXLD-UHFFFAOYSA-N

Compound name

N-(2-tert-butylsulfanylethyl)-N-methylbut-3-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 199.13947 Da
Monoisotopic Mass: 2.5
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]+	200.146746	150.6
[M+Na]+	222.128688	158.2
[M-H]-	198.132194	151.9
[M+NH4]+	217.173293	169.2
[M+K]+	238.102628	157.0
[M+H-H2O]+	182.136730	139.3
[M+HCOO]-	244.137671	162.3
[M+CH3COO]-	258.153321	199.5
[M+Na-2H]-	220.114136	151.4
[M]+	199.13892142	149.6
[M]-	199.14001858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.