CID 16227965

550371-85-2

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

115
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 134.9
[M+Na]+ 201.06682 138.6
[M-H]- 177.07032 134.9
[M+NH4]+ 196.11142 150.3
[M+K]+ 217.04076 141.2
[M+H-H2O]+ 161.07486 127.9
[M+HCOO]- 223.07580 145.5
[M+CH3COO]- 237.09145 175.0
[M+Na-2H]- 199.05227 137.7
[M]+ 178.07705 128.4
[M]- 178.07815 128.4
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