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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.089966 130.9
[M+Na]+ 185.071908 134.9
[M-H]- 161.075414 132.4
[M+NH4]+ 180.116513 149.8
[M+K]+ 201.045848 136.5
[M+H-H2O]+ 145.079950 125.0
[M+HCOO]- 207.080891 144.5
[M+CH3COO]- 221.096541 175.4
[M+Na-2H]- 183.057356 134.0
[M]+ 162.08214142 122.8
[M]- 162.08323858 122.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.