CID 14598433

Einecs 282-941-9

Structural Information

Molecular Formula
C20H6Br4Cl4O5
SMILES
C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)O)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C20H6Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,7,29-30H,(H,31,32)
InChIKey
HKTUQAWIWHQYCO-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.57025 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.57753 188.6
[M+Na]+ 804.55947 194.5
[M-H]- 780.56297 191.9
[M+NH4]+ 799.60407 194.0
[M+K]+ 820.53341 183.5
[M+H-H2O]+ 764.56751 204.3
[M+HCOO]- 826.56845 183.2
[M+CH3COO]- 840.58410 192.4
[M+Na-2H]- 802.54492 185.9
[M]+ 781.56970 224.4
[M]- 781.57080 224.4
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.