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]+ 163.08997 130.9
[M+Na]+ 185.07191 134.9
[M-H]- 161.07541 132.4
[M+NH4]+ 180.11651 149.8
[M+K]+ 201.04585 136.5
[M+H-H2O]+ 145.07995 125.0
[M+HCOO]- 207.08089 144.5
[M+CH3COO]- 221.09654 175.4
[M+Na-2H]- 183.05736 134.0
[M]+ 162.08214 122.8
[M]- 162.08324 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.