CID 3035331

1908-83-4

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
CN1CCCCC1CC2(C(=O)NC(=S)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H21N3O2S/c1-20-10-6-5-9-13(20)11-17(12-7-3-2-4-8-12)14(21)18-16(23)19-15(17)22/h2-4,7-8,13H,5-6,9-11H2,1H3,(H2,18,19,21,22,23)
InChIKey
QFKDFMFEGOCNAW-UHFFFAOYSA-N
Compound name
5-[(1-methylpiperidin-2-yl)methyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.13544 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 178.5
[M+Na]+ 354.12466 189.7
[M+NH4]+ 349.16926 186.1
[M+K]+ 370.09860 179.4
[M-H]- 330.12816 181.2
[M+Na-2H]- 352.11011 184.7
[M]+ 331.13489 181.2
[M]- 331.13599 181.2
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.