CID 3077589

Brn 4890566

Structural Information

Molecular Formula
C21H12Cl2N2O3S
SMILES
C1=CC(=CC=C1C(=O)CSC2=C3C=C(C=CC3=NC4=C2C=CC(=C4)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C21H12Cl2N2O3S/c22-13-4-8-18-17(9-13)21(16-7-3-14(23)10-19(16)24-18)29-11-20(26)12-1-5-15(6-2-12)25(27)28/h1-10H,11H2
InChIKey
RKQMHASIAMPCTR-UHFFFAOYSA-N
Compound name
2-(2,6-dichloroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.99457 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.00185 195.5
[M+Na]+ 464.98379 204.2
[M-H]- 440.98729 201.7
[M+NH4]+ 460.02839 206.0
[M+K]+ 480.95773 192.8
[M+H-H2O]+ 424.99183 192.0
[M+HCOO]- 486.99277 202.2
[M+CH3COO]- 501.00842 221.2
[M+Na-2H]- 462.96924 200.5
[M]+ 441.99402 202.4
[M]- 441.99512 202.4
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.