CID 3077590

Brn 4889998

Structural Information

Molecular Formula
C21H12BrClN2O3S
SMILES
C1=CC(=CC=C1C(=O)CSC2=C3C=C(C=CC3=NC4=C2C=CC(=C4)[N+](=O)[O-])Cl)Br
InChI
InChI=1S/C21H12BrClN2O3S/c22-13-3-1-12(2-4-13)20(26)11-29-21-16-7-6-15(25(27)28)10-19(16)24-18-8-5-14(23)9-17(18)21/h1-10H,11H2
InChIKey
CQHPPTQNCYFCRW-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-(2-chloro-6-nitroacridin-9-yl)sulfanylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.94406 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.95134 193.1
[M+Na]+ 508.93328 204.4
[M-H]- 484.93678 202.5
[M+NH4]+ 503.97788 205.6
[M+K]+ 524.90722 186.7
[M+H-H2O]+ 468.94132 195.4
[M+HCOO]- 530.94226 203.1
[M+CH3COO]- 544.95791 224.6
[M+Na-2H]- 506.91873 200.4
[M]+ 485.94351 217.3
[M]- 485.94461 217.3
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.