CID 80689

21514-87-4

Structural Information

Molecular Formula
C22H12Br4O5
SMILES
CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br
InChI
InChI=1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3
InChIKey
SQLYYENAJNILOX-UHFFFAOYSA-N
Compound name
ethyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

11
Patents

671.7418 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.74908 176.2
[M+Na]+ 694.73102 179.9
[M-H]- 670.73452 181.0
[M+NH4]+ 689.77562 182.5
[M+K]+ 710.70496 170.4
[M+H-H2O]+ 654.73906 193.0
[M+HCOO]- 716.74000 179.1
[M+CH3COO]- 730.75565 181.6
[M+Na-2H]- 692.71647 176.2
[M]+ 671.74125 215.7
[M]- 671.74235 215.7
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

patents stripe