CID 71758096

Thiomorpholine-3-carbonitrile

Structural Information

Molecular Formula

SMILES

C1CSCC(N1)C#N

InChI

InChI=1S/C5H8N2S/c6-3-5-4-8-2-1-7-5/h5,7H,1-2,4H2

InChIKey

SYLUMQBLQRVEPK-UHFFFAOYSA-N

Compound name

thiomorpholine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 128.04082 Da
Monoisotopic Mass: 0.0
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]+	129.048096	125.4
[M+Na]+	151.030038	133.7
[M-H]-	127.033544	126.4
[M+NH4]+	146.074643	144.0
[M+K]+	167.003978	131.2
[M+H-H2O]+	111.038080	113.6
[M+HCOO]-	173.039021	136.3
[M+CH3COO]-	187.054671	179.3
[M+Na-2H]-	149.015486	129.0
[M]+	128.04027142	116.2
[M]-	128.04136858	116.2

Literature stripe

literature stripe

Patent stripe

patents stripe