CID 1888587

2-[(4-bromobenzyl)sulfanyl]-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C24H21BrN2OS2
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)Br)SC5=C3CCCC5
InChI
InChI=1S/C24H21BrN2OS2/c1-15-6-12-18(13-7-15)27-23(28)21-19-4-2-3-5-20(19)30-22(21)26-24(27)29-14-16-8-10-17(25)11-9-16/h6-13H,2-5,14H2,1H3
InChIKey
YEEZNVQQNGQGFV-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.02786 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.03514 184.1
[M+Na]+ 519.01708 192.0
[M+NH4]+ 514.06168 190.6
[M+K]+ 534.99102 186.9
[M-H]- 495.02058 189.7
[M+Na-2H]- 517.00253 190.5
[M]+ 496.02731 186.9
[M]- 496.02841 186.9
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

No patent data available for this compound.