CID 1980028

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

Structural Information

Molecular Formula
C23H18ClFN2OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC5=CC=C(C=C5)F
InChI
InChI=1S/C23H18ClFN2OS2/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
YUORXQPJNGOBLS-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-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

456.0533 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06058 201.2
[M+Na]+ 479.04252 214.0
[M-H]- 455.04602 209.1
[M+NH4]+ 474.08712 213.5
[M+K]+ 495.01646 204.0
[M+H-H2O]+ 439.05056 192.8
[M+HCOO]- 501.05150 205.4
[M+CH3COO]- 515.06715 210.5
[M+Na-2H]- 477.02797 200.4
[M]+ 456.05275 206.9
[M]- 456.05385 206.9
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.