CID 1603174

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

Structural Information

Molecular Formula
C23H18BrFN2OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC5=CC=C(C=C5)F
InChI
InChI=1S/C23H18BrFN2OS2/c24-15-7-11-17(12-8-15)27-22(28)20-18-3-1-2-4-19(18)30-21(20)26-23(27)29-13-14-5-9-16(25)10-6-14/h5-12H,1-4,13H2
InChIKey
YGWZTZZRYQPYHI-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[(4-fluorophenyl)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

500.0028 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.01008 186.0
[M+Na]+ 522.99202 193.0
[M+NH4]+ 518.03662 191.8
[M+K]+ 538.96596 188.1
[M-H]- 498.99552 190.2
[M+Na-2H]- 520.97747 191.6
[M]+ 500.00225 188.2
[M]- 500.00335 188.2
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.