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

0
Patents

331.13544 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 179.0
[M+Na]+ 354.12466 183.3
[M-H]- 330.12816 180.3
[M+NH4]+ 349.16926 189.0
[M+K]+ 370.09860 175.9
[M+H-H2O]+ 314.13270 169.6
[M+HCOO]- 376.13364 184.2
[M+CH3COO]- 390.14929 185.6
[M+Na-2H]- 352.11011 177.8
[M]+ 331.13489 170.5
[M]- 331.13599 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