CID 275510

2,3,4,5-tetrabromo-6-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid

Structural Information

Molecular Formula
C20H8Br4O5
SMILES
C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=C2C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O
InChI
InChI=1S/C20H8Br4O5/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/h1-6,25H,(H,27,28)
InChIKey
MQGBYISSPZLIEZ-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

643.7105 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.71778 172.6
[M+Na]+ 666.69972 176.4
[M-H]- 642.70322 177.1
[M+NH4]+ 661.74432 179.0
[M+K]+ 682.67366 166.7
[M+H-H2O]+ 626.70776 189.5
[M+HCOO]- 688.70870 175.2
[M+CH3COO]- 702.72435 178.1
[M+Na-2H]- 664.68517 172.9
[M]+ 643.70995 211.4
[M]- 643.71105 211.4
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