CID 3077604

Brn 4887632

Structural Information

Molecular Formula
C21H13ClN2O3S
SMILES
C1=CC=C2C(=C1)C(=C3C=C(C=CC3=N2)Cl)SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H13ClN2O3S/c22-14-7-10-19-17(11-14)21(16-3-1-2-4-18(16)23-19)28-12-20(25)13-5-8-15(9-6-13)24(26)27/h1-11H,12H2
InChIKey
ICUZDOQPZLLSMX-UHFFFAOYSA-N
Compound name
2-(2-chloroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.03354 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.04082 190.1
[M+Na]+ 431.02276 198.2
[M-H]- 407.02626 197.0
[M+NH4]+ 426.06736 201.3
[M+K]+ 446.99670 186.9
[M+H-H2O]+ 391.03080 185.7
[M+HCOO]- 453.03174 201.9
[M+CH3COO]- 467.04739 216.2
[M+Na-2H]- 429.00821 196.6
[M]+ 408.03299 195.2
[M]- 408.03409 195.2
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.