CID 170490

41312-86-1

Structural Information

Molecular Formula
C22H17ClN2O4
SMILES
C1=CC=C(C=C1)OCCOC2=C(C3=C(C(=C2Cl)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C22H17ClN2O4/c23-17-18(24)15-16(21(27)14-9-5-4-8-13(14)20(15)26)19(25)22(17)29-11-10-28-12-6-2-1-3-7-12/h1-9H,10-11,24-25H2
InChIKey
ZRPSVURUZDPMCA-UHFFFAOYSA-N
Compound name
1,4-diamino-2-chloro-3-(2-phenoxyethoxy)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

408.08768 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.094956 194.9
[M+Na]+ 431.076898 204.8
[M-H]- 407.080404 202.8
[M+NH4]+ 426.121503 207.6
[M+K]+ 447.050838 198.3
[M+H-H2O]+ 391.084940 186.3
[M+HCOO]- 453.085881 211.5
[M+CH3COO]- 467.101531 204.9
[M+Na-2H]- 429.062346 197.6
[M]+ 408.08713142 199.0
[M]- 408.08822858 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.