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 193.3
[M+Na]+ 519.01708 207.7
[M-H]- 495.02058 204.8
[M+NH4]+ 514.06168 207.6
[M+K]+ 534.99102 193.1
[M+H-H2O]+ 479.02512 193.3
[M+HCOO]- 541.02606 201.7
[M+CH3COO]- 555.04171 205.2
[M+Na-2H]- 517.00253 195.6
[M]+ 496.02731 216.1
[M]- 496.02841 216.1
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.