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

42
Patents

144.07211 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.079386 126.5
[M+Na]+ 167.061328 130.8
[M-H]- 143.064834 126.7
[M+NH4]+ 162.105933 143.6
[M+K]+ 183.035268 132.8
[M+H-H2O]+ 127.069370 119.4
[M+HCOO]- 189.070311 139.2
[M+CH3COO]- 203.085961 137.6
[M+Na-2H]- 165.046776 129.6
[M]+ 144.07156142 120.4
[M]- 144.07265858 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