CID 3022901

3-(dodecylthio)butyronitrile

Structural Information

Molecular Formula

C₁₆H₃₁NS

SMILES

CCCCCCCCCCCCSC(C)CC#N

InChI

InChI=1S/C16H31NS/c1-3-4-5-6-7-8-9-10-11-12-15-18-16(2)13-14-17/h16H,3-13,15H2,1-2H3

InChIKey

LWJYQMDILSTVNM-UHFFFAOYSA-N

Compound name

3-dodecylsulfanylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 269.2177 Da
Monoisotopic Mass: 6.6
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]+	270.22498	165.2
[M+Na]+	292.20692	170.7
[M-H]-	268.21042	165.4
[M+NH4]+	287.25152	181.2
[M+K]+	308.18086	167.8
[M+H-H2O]+	252.21496	152.7
[M+HCOO]-	314.21590	177.0
[M+CH3COO]-	328.23155	213.1
[M+Na-2H]-	290.19237	163.7
[M]+	269.21715	166.5
[M]-	269.21825	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe