CID 1846572

3-(4-bromophenyl)-2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C25H21BrN2O3S2
SMILES
COC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Br
InChI
InChI=1S/C25H21BrN2O3S2/c1-31-18-12-6-15(7-13-18)20(29)14-32-25-27-23-22(19-4-2-3-5-21(19)33-23)24(30)28(25)17-10-8-16(26)9-11-17/h6-13H,2-5,14H2,1H3
InChIKey
JGJDMYYOBLSQGX-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-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

540.0177 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.02498 192.5
[M+Na]+ 563.00692 198.9
[M+NH4]+ 558.05152 197.4
[M+K]+ 578.98086 195.2
[M-H]- 539.01042 196.9
[M+Na-2H]- 560.99237 197.8
[M]+ 540.01715 194.6
[M]- 540.01825 194.6
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.