CID 22949

Phloxin

Structural Information

Molecular Formula
C20H6Br4Cl2O5
SMILES
C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br)Cl
InChI
InChI=1S/C20H6Br4Cl2O5/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20/h1-4,27-28H
InChIKey
XOSAHGWVGLNMBK-UHFFFAOYSA-N
Compound name
2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

1561
Patents

711.63257 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.63985 186.2
[M+Na]+ 734.62179 192.3
[M-H]- 710.62529 191.2
[M+NH4]+ 729.66639 194.0
[M+K]+ 750.59573 182.6
[M+H-H2O]+ 694.62983 203.9
[M+HCOO]- 756.63077 184.7
[M+CH3COO]- 770.64642 191.4
[M+Na-2H]- 732.60724 185.5
[M]+ 711.63202 225.6
[M]- 711.63312 225.6
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.