CID 3735669

618432-45-4

Structural Information

Molecular Formula
C23H16BrClN2O2S2
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC(=O)C4=CC=C(C=C4)Br)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H16BrClN2O2S2/c24-14-6-4-13(5-7-14)18(28)12-30-23-26-21-20(17-2-1-3-19(17)31-21)22(29)27(23)16-10-8-15(25)9-11-16/h4-11H,1-3,12H2
InChIKey
ZNRGDHCKDJZIHW-UHFFFAOYSA-N
Compound name
10-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.9525 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.95978 194.8
[M+Na]+ 552.94172 201.9
[M+NH4]+ 547.98632 200.5
[M+K]+ 568.91566 198.6
[M-H]- 528.94522 199.1
[M+Na-2H]- 550.92717 199.4
[M]+ 529.95195 197.2
[M]- 529.95305 197.2
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.