CID 274104

2,3,4,5-tetrabromo-6-(3,6-dihydroxy-9h-xanthen-9-yl)benzoic acid

Structural Information

Molecular Formula
C20H10Br4O5
SMILES
C1=CC2=C(C=C1O)OC3=C(C2C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O)C=CC(=C3)O
InChI
InChI=1S/C20H10Br4O5/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13-9-3-1-7(25)5-11(9)29-12-6-8(26)2-4-10(12)13/h1-6,13,25-26H,(H,27,28)
InChIKey
ABKDQIYZBHXIDA-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

645.7262 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.73348 175.4
[M+Na]+ 668.71542 178.5
[M-H]- 644.71892 179.2
[M+NH4]+ 663.76002 181.5
[M+K]+ 684.68936 168.6
[M+H-H2O]+ 628.72346 192.2
[M+HCOO]- 690.72440 176.9
[M+CH3COO]- 704.74005 180.3
[M+Na-2H]- 666.70087 175.0
[M]+ 645.72565 213.3
[M]- 645.72675 213.3
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