CID 1635602

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

Structural Information

Molecular Formula
C23H17BrCl2N2OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC5=C(C=CC=C5Cl)Cl
InChI
InChI=1S/C23H17BrCl2N2OS2/c24-13-8-10-14(11-9-13)28-22(29)20-15-4-1-2-7-19(15)31-21(20)27-23(28)30-12-16-17(25)5-3-6-18(16)26/h3,5-6,8-11H,1-2,4,7,12H2
InChIKey
OHHXZMRLGZDLMJ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-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

549.93427 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.94155 196.7
[M+Na]+ 572.92349 206.3
[M+NH4]+ 567.96809 203.4
[M+K]+ 588.89743 199.5
[M-H]- 548.92699 202.2
[M+Na-2H]- 570.90894 202.5
[M]+ 549.93372 200.2
[M]- 549.93482 200.2
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.