CID 132398931

2168062-45-9

Structural Information

Molecular Formula

C₅H₁₂N₂OS

SMILES

C1CNCCS(=N)(=O)C1

InChI

InChI=1S/C5H12N2OS/c6-9(8)4-1-2-7-3-5-9/h6-7H,1-5H2

InChIKey

FUSYYLFJCAZREL-UHFFFAOYSA-N

Compound name

1-imino-1,4-thiazepane 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 148.06703 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]+	149.07431	126.1
[M+Na]+	171.05625	133.1
[M+NH4]+	166.10085	134.6
[M+K]+	187.03019	126.7
[M-H]-	147.05975	126.7
[M+Na-2H]-	169.04170	131.8
[M]+	148.06648	127.5
[M]-	148.06758	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.