CID 14598428

D&c orange 5 zirconium lake

Structural Information

Molecular Formula
C20H12Br2O5
SMILES
C1=CC=C(C(=C1)C2C3=C(C(=C(C=C3)O)Br)OC4=C2C=CC(=C4Br)O)C(=O)O
InChI
InChI=1S/C20H12Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,15,23-24H,(H,25,26)
InChIKey
RZXYSLNRUAJKSQ-UHFFFAOYSA-N
Compound name
2-(4,5-dibromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

489.90515 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.91243 187.7
[M+Na]+ 512.89437 196.1
[M-H]- 488.89787 195.3
[M+NH4]+ 507.93897 198.9
[M+K]+ 528.86831 182.9
[M+H-H2O]+ 472.90241 194.0
[M+HCOO]- 534.90335 195.6
[M+CH3COO]- 548.91900 197.5
[M+Na-2H]- 510.87982 190.6
[M]+ 489.90460 221.4
[M]- 489.90570 221.4
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