CID 5319789

7-(methylthio)heptanenitrile

Structural Information

Molecular Formula

SMILES

CSCCCCCCC#N

InChI

InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3

InChIKey

MAMGGQVRQMBXMB-UHFFFAOYSA-N

Compound name

7-methylsulfanylheptanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.09251 Da
Monoisotopic Mass: 2.2
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]+	158.09979	130.3
[M+Na]+	180.08173	140.3
[M+NH4]+	175.12633	135.8
[M+K]+	196.05567	129.1
[M-H]-	156.08523	124.0
[M+Na-2H]-	178.06718	132.1
[M]+	157.09196	129.5
[M]-	157.09306	129.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.