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]+ 409.09496 194.9
[M+Na]+ 431.07690 204.8
[M-H]- 407.08040 202.8
[M+NH4]+ 426.12150 207.6
[M+K]+ 447.05084 198.3
[M+H-H2O]+ 391.08494 186.3
[M+HCOO]- 453.08588 211.5
[M+CH3COO]- 467.10153 204.9
[M+Na-2H]- 429.06235 197.6
[M]+ 408.08713 199.0
[M]- 408.08823 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.