CID 3077584

Brn 4882831

Structural Information

Molecular Formula
C21H13BrClNOS
SMILES
C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)Cl)SCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H13BrClNOS/c22-14-7-5-13(6-8-14)20(25)12-26-21-16-3-1-2-4-18(16)24-19-10-9-15(23)11-17(19)21/h1-11H,12H2
InChIKey
DISFYGHEVCBLEB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-(2-chloroacridin-9-yl)sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.95898 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.96626 183.1
[M+Na]+ 463.94820 197.3
[M-H]- 439.95170 193.0
[M+NH4]+ 458.99280 198.9
[M+K]+ 479.92214 182.4
[M+H-H2O]+ 423.95624 182.4
[M+HCOO]- 485.95718 192.8
[M+CH3COO]- 499.97283 195.9
[M+Na-2H]- 461.93365 189.5
[M]+ 440.95843 208.2
[M]- 440.95953 208.2
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.