CID 165437937

2839139-67-0

Structural Information

Molecular Formula

C₆H₁₄N₂OS

SMILES

CC1CCS(=N)(=O)CCN1

InChI

InChI=1S/C6H14N2OS/c1-6-2-4-10(7,9)5-3-8-6/h6-8H,2-5H2,1H3

InChIKey

MMSPXZMLHHUJKJ-UHFFFAOYSA-N

Compound name

1-imino-5-methyl-1,4-thiazepane 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 162.08269 Da
Monoisotopic Mass: 1.0
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]+	163.08997	130.0
[M+Na]+	185.07191	137.3
[M+NH4]+	180.11651	138.4
[M+K]+	201.04585	130.8
[M-H]-	161.07541	130.7
[M+Na-2H]-	183.05736	135.3
[M]+	162.08214	131.5
[M]-	162.08324	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.