CID 2034873

618432-12-5

Structural Information

Molecular Formula
C23H18BrClN2OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC5=CC(=CC=C5)Br
InChI
InChI=1S/C23H18BrClN2OS2/c24-15-5-3-4-14(12-15)13-29-23-26-21-20(18-6-1-2-7-19(18)30-21)22(28)27(23)17-10-8-16(25)9-11-17/h3-5,8-12H,1-2,6-7,13H2
InChIKey
RUIANIBPCNDNQW-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfanyl]-3-(4-chlorophenyl)-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

515.97327 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.98055 187.7
[M+Na]+ 538.96249 196.6
[M+NH4]+ 534.00709 194.5
[M+K]+ 554.93643 190.6
[M-H]- 514.96599 193.4
[M+Na-2H]- 536.94794 194.2
[M]+ 515.97272 191.0
[M]- 515.97382 191.0
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.