CID 13778880

112212-94-9

Structural Information

Molecular Formula

SMILES

C1CC(SC1)C#N

InChI

InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h5H,1-3H2

InChIKey

WCHCAJNRBFUGJM-UHFFFAOYSA-N

Compound name

thiolane-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 113.02992 Da
Monoisotopic Mass: 1.2
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]+	114.03720	124.8
[M+Na]+	136.01914	135.0
[M-H]-	112.02264	129.0
[M+NH4]+	131.06374	147.6
[M+K]+	151.99308	133.0
[M+H-H2O]+	96.027180	113.6
[M+HCOO]-	158.02812	140.1
[M+CH3COO]-	172.04377	179.3
[M+Na-2H]-	134.00459	127.5
[M]+	113.02937	119.0
[M]-	113.03047	119.0

Literature stripe

literature stripe

Patent stripe

patents stripe