CID 3035313

1162-23-8

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
C1CCN(CC1)CCC2(C(=O)NC(=S)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H21N3O2S/c21-14-17(13-7-3-1-4-8-13,15(22)19-16(23)18-14)9-12-20-10-5-2-6-11-20/h1,3-4,7-8H,2,5-6,9-12H2,(H2,18,19,21,22,23)
InChIKey
RUEPUCPXQJFNJA-UHFFFAOYSA-N
Compound name
5-phenyl-5-(2-piperidin-1-ylethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

331.13544 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.142716 179.0
[M+Na]+ 354.124658 183.3
[M-H]- 330.128164 180.3
[M+NH4]+ 349.169263 189.0
[M+K]+ 370.098598 175.9
[M+H-H2O]+ 314.132700 169.6
[M+HCOO]- 376.133641 184.2
[M+CH3COO]- 390.149291 185.6
[M+Na-2H]- 352.110106 177.8
[M]+ 331.13489142 170.5
[M]- 331.13598858 170.5
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

patents stripe