CID 3053457

4(1h)-pyrimidinone, tetrahydro-6,6-dimethyl-3-(3-(4-phenyl-1-piperazinyl)propyl)-2-thioxo-

Structural Information

Molecular Formula
C19H28N4OS
SMILES
CC1(CC(=O)N(C(=S)N1)CCCN2CCN(CC2)C3=CC=CC=C3)C
InChI
InChI=1S/C19H28N4OS/c1-19(2)15-17(24)23(18(25)20-19)10-6-9-21-11-13-22(14-12-21)16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3,(H,20,25)
InChIKey
BGYUDSVWUXKCLT-UHFFFAOYSA-N
Compound name
6,6-dimethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]-2-sulfanylidene-1,3-diazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.1984 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20568 188.7
[M+Na]+ 383.18762 193.4
[M-H]- 359.19112 189.9
[M+NH4]+ 378.23222 197.3
[M+K]+ 399.16156 186.2
[M+H-H2O]+ 343.19566 178.1
[M+HCOO]- 405.19660 193.0
[M+CH3COO]- 419.21225 194.9
[M+Na-2H]- 381.17307 185.9
[M]+ 360.19785 182.8
[M]- 360.19895 182.8
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