CID 201154

4,5,6,7-tetrahydro-2-(methylthio)-1h-1,3-diazepine hydriodide

Structural Information

Molecular Formula
C6H12N2S
SMILES
CSC1=NCCCCN1
InChI
InChI=1S/C6H12N2S/c1-9-6-7-4-2-3-5-8-6/h2-5H2,1H3,(H,7,8)
InChIKey
APZLFZUMHUZNIJ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

144.07211 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.07939 126.5
[M+Na]+ 167.06133 130.8
[M-H]- 143.06483 126.7
[M+NH4]+ 162.10593 143.6
[M+K]+ 183.03527 132.8
[M+H-H2O]+ 127.06937 119.4
[M+HCOO]- 189.07031 139.2
[M+CH3COO]- 203.08596 137.6
[M+Na-2H]- 165.04678 129.6
[M]+ 144.07156 120.4
[M]- 144.07266 120.4
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