CID 102445134

Solvent orange 18

Structural Information

Molecular Formula
C20H8Br2I2O5
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)Br)Br)O)I
InChI
InChI=1S/C20H8Br2I2O5/c21-13-15(25)11(23)5-9-17(13)28-18-10(6-12(24)16(26)14(18)22)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
InChIKey
UJAMHKILNDLQTJ-UHFFFAOYSA-N
Compound name
4',5'-dibromo-3',6'-dihydroxy-2',7'-diiodospiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

739.6828 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.69008 197.8
[M+Na]+ 762.67202 196.9
[M-H]- 738.67552 196.4
[M+NH4]+ 757.71662 203.5
[M+K]+ 778.64596 196.0
[M+H-H2O]+ 722.68006 198.1
[M+HCOO]- 784.68100 198.6
[M+CH3COO]- 798.69665 200.8
[M+Na-2H]- 760.65747 188.3
[M]+ 739.68225 221.9
[M]- 739.68335 221.9
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

patents stripe