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 192.9
[M+Na]+ 522.99202 207.7
[M-H]- 498.99552 203.2
[M+NH4]+ 518.03662 206.9
[M+K]+ 538.96596 192.7
[M+H-H2O]+ 483.00006 192.1
[M+HCOO]- 545.00100 200.5
[M+CH3COO]- 559.01665 204.5
[M+Na-2H]- 520.97747 195.0
[M]+ 500.00225 214.6
[M]- 500.00335 214.6
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.