CID 11668312

1-[(4-tert-butylphenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]-4-thioxo-pyrimidin-2-one

Structural Information

Molecular Formula
C24H28N2OS
SMILES
CC1=CC(=CC(=C1)CN2C(=S)C=CN(C2=O)CC3=CC=C(C=C3)C(C)(C)C)C
InChI
InChI=1S/C24H28N2OS/c1-17-12-18(2)14-20(13-17)16-26-22(28)10-11-25(23(26)27)15-19-6-8-21(9-7-19)24(3,4)5/h6-14H,15-16H2,1-5H3
InChIKey
AQVIFHPAQBZACY-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.19223 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19951 197.3
[M+Na]+ 415.18145 207.4
[M-H]- 391.18495 205.1
[M+NH4]+ 410.22605 207.3
[M+K]+ 431.15539 199.2
[M+H-H2O]+ 375.18949 187.2
[M+HCOO]- 437.19043 210.8
[M+CH3COO]- 451.20608 223.9
[M+Na-2H]- 413.16690 196.2
[M]+ 392.19168 201.9
[M]- 392.19278 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.