CID 71361437

Solvent orange 17

Structural Information

Molecular Formula
C22H9Br3O9
SMILES
C1=CC2=C(C(=C1)Br)C3(C4=C(C(=C(C(=C4)C(=O)O)O)Br)OC5=C3C=C(C(=C5Br)O)C(=O)O)OC2=O
InChI
InChI=1S/C22H9Br3O9/c23-11-3-1-2-6-12(11)22(34-21(6)32)9-4-7(19(28)29)15(26)13(24)17(9)33-18-10(22)5-8(20(30)31)16(27)14(18)25/h1-5,26-27H,(H,28,29)(H,30,31)
InChIKey
HVZVCLKSZXSEGI-UHFFFAOYSA-N
Compound name
4',5',7-tribromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2',7'-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

653.77966 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.78694 193.3
[M+Na]+ 676.76888 185.4
[M+NH4]+ 671.81348 193.2
[M+K]+ 692.74282 193.7
[M-H]- 652.77238 194.8
[M+Na-2H]- 674.75433 191.0
[M]+ 653.77911 192.5
[M]- 653.78021 192.5
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