CID 90475178

6359-09-7

Structural Information

Molecular Formula
C22H7Br5O9
SMILES
C1=CC(=C(C(=C1)Br)C2=C3C(=C(C(=O)C(=C3Br)C(=O)O)Br)OC4=C2C(=C(C(=C4Br)O)C(=O)O)Br)C(=O)O
InChI
InChI=1S/C22H7Br5O9/c23-5-3-1-2-4(20(30)31)6(5)7-8-12(24)10(21(32)33)16(28)14(26)18(8)36-19-9(7)13(25)11(22(34)35)17(29)15(19)27/h1-3,28H,(H,30,31)(H,32,33)(H,34,35)
InChIKey
NIEZFTJQULOEEB-UHFFFAOYSA-N
Compound name
1,4,5,8-tetrabromo-9-(2-bromo-6-carboxyphenyl)-3-hydroxy-6-oxoxanthene-2,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.6007 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.60798 171.8
[M+Na]+ 832.58992 169.5
[M+NH4]+ 827.63452 172.3
[M+K]+ 848.56386 172.4
[M-H]- 808.59342 173.0
[M+Na-2H]- 830.57537 172.2
[M]+ 809.60015 172.3
[M]- 809.60125 172.3
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

No patent data available for this compound.