CID 131108599

1-(4-methyl-1,4-diazepan-1-yl)-2-(methylsulfanyl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C9H18N2OS
SMILES
CN1CCCN(CC1)C(=O)CSC
InChI
InChI=1S/C9H18N2OS/c1-10-4-3-5-11(7-6-10)9(12)8-13-2/h3-8H2,1-2H3
InChIKey
BXGSKGHOZCBBEI-UHFFFAOYSA-N
Compound name
1-(4-methyl-1,4-diazepan-1-yl)-2-methylsulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.11398 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12126 141.4
[M+Na]+ 225.10320 144.5
[M-H]- 201.10670 142.5
[M+NH4]+ 220.14780 156.9
[M+K]+ 241.07714 147.4
[M+H-H2O]+ 185.11124 133.6
[M+HCOO]- 247.11218 152.6
[M+CH3COO]- 261.12783 185.7
[M+Na-2H]- 223.08865 141.1
[M]+ 202.11343 137.2
[M]- 202.11453 137.2
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.