CID 72753

Benzoic acid, 2-(4,5-dibromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)-

Structural Information

Molecular Formula
C20H10Br2O5
SMILES
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br)C(=O)O
InChI
InChI=1S/C20H10Br2O5/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/h1-8,23H,(H,25,26)
InChIKey
YVPBVWICNJPHCW-UHFFFAOYSA-N
Compound name
2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

487.8895 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.89678 184.7
[M+Na]+ 510.87872 194.5
[M-H]- 486.88222 193.7
[M+NH4]+ 505.92332 196.6
[M+K]+ 526.85266 181.5
[M+H-H2O]+ 470.88676 190.9
[M+HCOO]- 532.88770 195.1
[M+CH3COO]- 546.90335 195.6
[M+Na-2H]- 508.86417 188.8
[M]+ 487.88895 220.3
[M]- 487.89005 220.3
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