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]+ 332.142716 179.2
[M+Na]+ 354.124658 184.4
[M-H]- 330.128164 180.9
[M+NH4]+ 349.169263 189.5
[M+K]+ 370.098598 177.1
[M+H-H2O]+ 314.132700 170.1
[M+HCOO]- 376.133641 184.4
[M+CH3COO]- 390.149291 186.2
[M+Na-2H]- 352.110106 177.3
[M]+ 331.13489142 171.2
[M]- 331.13598858 171.2
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.