CID 3077591

Brn 4892809

Structural Information

Molecular Formula
C21H12ClN3O5S
SMILES
C1=CC(=CC=C1C(=O)CSC2=C3C=C(C=CC3=NC4=C2C=CC(=C4)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C21H12ClN3O5S/c22-13-3-8-18-17(9-13)21(16-7-6-15(25(29)30)10-19(16)23-18)31-11-20(26)12-1-4-14(5-2-12)24(27)28/h1-10H,11H2
InChIKey
DPKBDRJTVRBUQH-UHFFFAOYSA-N
Compound name
2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.01862 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.02590 200.8
[M+Na]+ 476.00784 205.5
[M-H]- 452.01134 206.9
[M+NH4]+ 471.05244 208.1
[M+K]+ 491.98178 191.4
[M+H-H2O]+ 436.01588 199.8
[M+HCOO]- 498.01682 212.3
[M+CH3COO]- 512.03247 219.1
[M+Na-2H]- 473.99329 208.4
[M]+ 453.01807 203.5
[M]- 453.01917 203.5
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.