CID 386850

Nsc679584

Structural Information

Molecular Formula
C16H17NOS2
SMILES
C1CSC(SC1)C2=C(N=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C16H17NOS2/c1-2-6-13(7-3-1)12-18-15-14(8-4-9-17-15)16-19-10-5-11-20-16/h1-4,6-9,16H,5,10-12H2
InChIKey
ODTYYVUQMLVQBK-UHFFFAOYSA-N
Compound name
3-(1,3-dithian-2-yl)-2-phenylmethoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07516 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08244 164.1
[M+Na]+ 326.06438 170.1
[M-H]- 302.06788 171.1
[M+NH4]+ 321.10898 178.0
[M+K]+ 342.03832 163.8
[M+H-H2O]+ 286.07242 155.8
[M+HCOO]- 348.07336 173.9
[M+CH3COO]- 362.08901 174.0
[M+Na-2H]- 324.04983 165.6
[M]+ 303.07461 162.5
[M]- 303.07571 162.5
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.