CID 548386

54974-63-9

Structural Information

Molecular Formula

SMILES

CSCCC#N

InChI

InChI=1S/C4H7NS/c1-6-4-2-3-5/h2,4H2,1H3

InChIKey

INDWVHABTMSBCJ-UHFFFAOYSA-N

Compound name

3-methylsulfanylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 211
Patents: 101.02992 Da
Monoisotopic Mass: 0.6
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]+	102.03720	118.1
[M+Na]+	124.01914	128.3
[M-H]-	100.02264	120.2
[M+NH4]+	119.06374	140.0
[M+K]+	139.99308	127.9
[M+H-H2O]+	84.027180	107.5
[M+HCOO]-	146.02812	134.1
[M+CH3COO]-	160.04377	180.3
[M+Na-2H]-	122.00459	122.8
[M]+	101.02937	115.9
[M]-	101.03047	115.9

Literature stripe

literature stripe

Patent stripe

patents stripe