CID 1982255

578758-83-5

Structural Information

Molecular Formula
C22H16BrClN2OS2
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=CC(=CC=C4)Br)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H16BrClN2OS2/c23-14-4-1-3-13(11-14)12-28-22-25-20-19(17-5-2-6-18(17)29-20)21(27)26(22)16-9-7-15(24)8-10-16/h1,3-4,7-11H,2,5-6,12H2
InChIKey
SYAMDIXSANJFTD-UHFFFAOYSA-N
Compound name
10-[(3-bromophenyl)methylsulfanyl]-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

501.9576 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.96488 189.8
[M+Na]+ 524.94682 197.9
[M+NH4]+ 519.99142 196.5
[M+K]+ 540.92076 193.6
[M-H]- 500.95032 194.9
[M+Na-2H]- 522.93227 195.1
[M]+ 501.95705 192.7
[M]- 501.95815 192.7
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.