CID 3035317

4,6(1h,5h)-pyrimidinedione, 5-(2-(diethylamino)ethyl)dihydro-5-phenyl-2-thioxo-, monohydrochloride

Structural Information

Molecular Formula
C16H21N3O2S
SMILES
CCN(CC)CCC1(C(=O)NC(=S)NC1=O)C2=CC=CC=C2
InChI
InChI=1S/C16H21N3O2S/c1-3-19(4-2)11-10-16(12-8-6-5-7-9-12)13(20)17-15(22)18-14(16)21/h5-9H,3-4,10-11H2,1-2H3,(H2,17,18,20,21,22)
InChIKey
MWACFARFTPPMDC-UHFFFAOYSA-N
Compound name
5-[2-(diethylamino)ethyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.13544 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14272 173.5
[M+Na]+ 342.12466 179.0
[M-H]- 318.12816 175.2
[M+NH4]+ 337.16926 186.4
[M+K]+ 358.09860 173.2
[M+H-H2O]+ 302.13270 165.6
[M+HCOO]- 364.13364 184.6
[M+CH3COO]- 378.14929 206.1
[M+Na-2H]- 340.11011 173.4
[M]+ 319.13489 171.4
[M]- 319.13599 171.4
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