CID 73520

6627-40-3

Structural Information

Molecular Formula
C22H14Br2O5
SMILES
CC1=CC2=C(C(=C1O)Br)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=C(C(=C3Br)O)C
InChI
InChI=1S/C22H14Br2O5/c1-9-7-13-19(15(23)17(9)25)28-20-14(8-10(2)18(26)16(20)24)22(13)12-6-4-3-5-11(12)21(27)29-22/h3-8,25-26H,1-2H3
InChIKey
KCHVZEAMZOXQJI-UHFFFAOYSA-N
Compound name
4',5'-dibromo-3',6'-dihydroxy-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.9208 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.92808 197.9
[M+Na]+ 538.91002 209.2
[M-H]- 514.91352 207.8
[M+NH4]+ 533.95462 212.5
[M+K]+ 554.88396 197.5
[M+H-H2O]+ 498.91806 205.5
[M+HCOO]- 560.91900 205.7
[M+CH3COO]- 574.93465 208.8
[M+Na-2H]- 536.89547 200.7
[M]+ 515.92025 234.5
[M]- 515.92135 234.5
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.