CID 73556785

Dtxsid20993723

Structural Information

Molecular Formula
C22H18BrNO5
SMILES
C1=CC=C(C(=C1)OCCOC2=C(C3=C(C(=C2)O)C(=O)C4C=CC=CC4C3=O)N)Br
InChI
InChI=1S/C22H18BrNO5/c23-14-7-3-4-8-16(14)28-9-10-29-17-11-15(25)18-19(20(17)24)22(27)13-6-2-1-5-12(13)21(18)26/h1-8,11-13,25H,9-10,24H2
InChIKey
FCFDUUAHWUIQGN-UHFFFAOYSA-N
Compound name
5-amino-6-[2-(2-bromophenoxy)ethoxy]-8-hydroxy-4a,9a-dihydroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.03683 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.04411 199.0
[M+Na]+ 478.02605 208.6
[M-H]- 454.02955 207.5
[M+NH4]+ 473.07065 212.1
[M+K]+ 493.99999 196.7
[M+H-H2O]+ 438.03409 195.6
[M+HCOO]- 500.03503 214.1
[M+CH3COO]- 514.05068 229.4
[M+Na-2H]- 476.01150 201.6
[M]+ 455.03628 218.2
[M]- 455.03738 218.2
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.