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

114
Patents

178.0776 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.084876 134.9
[M+Na]+ 201.066818 138.6
[M-H]- 177.070324 134.9
[M+NH4]+ 196.111423 150.3
[M+K]+ 217.040758 141.2
[M+H-H2O]+ 161.074860 127.9
[M+HCOO]- 223.075801 145.5
[M+CH3COO]- 237.091451 175.0
[M+Na-2H]- 199.052266 137.7
[M]+ 178.07705142 128.4
[M]- 178.07814858 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