CID 20545881

2-(methylsulfanyl)propanenitrile

Structural Information

Molecular Formula

SMILES

CC(C#N)SC

InChI

InChI=1S/C4H7NS/c1-4(3-5)6-2/h4H,1-2H3

InChIKey

WZEZTYBWIUKAJB-UHFFFAOYSA-N

Compound name

2-methylsulfanylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 101.02992 Da
Monoisotopic Mass: 1.1
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]+	102.03720	119.5
[M+Na]+	124.01914	129.4
[M-H]-	100.02264	121.7
[M+NH4]+	119.06374	141.4
[M+K]+	139.99308	129.5
[M+H-H2O]+	84.027180	109.0
[M+HCOO]-	146.02812	134.5
[M+CH3COO]-	160.04377	181.0
[M+Na-2H]-	122.00459	123.1
[M]+	101.02937	116.7
[M]-	101.03047	116.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe