CID 16227965

1-(methylsulfonyl)-1,4-diazepane hydrochloride

Structural Information

Molecular Formula
C6H14N2O2S
SMILES
CS(=O)(=O)N1CCCNCC1
InChI
InChI=1S/C6H14N2O2S/c1-11(9,10)8-5-2-3-7-4-6-8/h7H,2-6H2,1H3
InChIKey
HWXMTJPGLBLECG-UHFFFAOYSA-N
Compound name
1-methylsulfonyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

178.0776 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08488 137.6
[M+Na]+ 201.06682 144.7
[M+NH4]+ 196.11142 143.7
[M+K]+ 217.04076 140.6
[M-H]- 177.07032 136.2
[M+Na-2H]- 199.05227 140.6
[M]+ 178.07705 138.4
[M]- 178.07815 138.4
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

patents stripe