CID 473785

N-(5-benzyl-6-thioxo-1,3,5-thiadiazinan-3-yl)pyridine-4-carboxamide

Structural Information

Molecular Formula
C16H16N4OS2
SMILES
C1N(CSC(=S)N1CC2=CC=CC=C2)NC(=O)C3=CC=NC=C3
InChI
InChI=1S/C16H16N4OS2/c21-15(14-6-8-17-9-7-14)18-20-11-19(16(22)23-12-20)10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,21)
InChIKey
NFVCDYAOTLKWBP-UHFFFAOYSA-N
Compound name
N-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.07657 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.08385 174.1
[M+Na]+ 367.06579 180.3
[M-H]- 343.06929 178.5
[M+NH4]+ 362.11039 183.3
[M+K]+ 383.03973 172.4
[M+H-H2O]+ 327.07383 164.7
[M+HCOO]- 389.07477 181.5
[M+CH3COO]- 403.09042 182.3
[M+Na-2H]- 365.05124 175.0
[M]+ 344.07602 171.1
[M]- 344.07712 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.