CID 201154

4,5,6,7-tetrahydro-2-(methylthio)-1h-1,3-diazepine hydriodide

Structural Information

Molecular Formula

C₆H₁₂N₂S

SMILES

CSC1=NCCCCN1

InChI

InChI=1S/C6H12N2S/c1-9-6-7-4-2-3-5-8-6/h2-5H2,1H3,(H,7,8)

InChIKey

APZLFZUMHUZNIJ-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-4,5,6,7-tetrahydro-1H-1,3-diazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 144.07211 Da
Monoisotopic Mass: 0.9
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]+	145.07939	127.4
[M+Na]+	167.06133	136.5
[M+NH4]+	162.10593	135.3
[M+K]+	183.03527	130.5
[M-H]-	143.06483	128.2
[M+Na-2H]-	165.04678	132.5
[M]+	144.07156	129.2
[M]-	144.07266	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe