CID 291858

Tetrachlorogallein

Structural Information

Molecular Formula
C20H8Cl4O7
SMILES
C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O)O)O
InChI
InChI=1S/C20H8Cl4O7/c21-12-10(11(20(29)30)13(22)15(24)14(12)23)9-5-1-3-7(25)16(27)18(5)31-19-6(9)2-4-8(26)17(19)28/h1-4,25,27-28H,(H,29,30)
InChIKey
BCMXMLPZPYKPMA-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

499.9024 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.90968 193.0
[M+Na]+ 522.89162 206.5
[M-H]- 498.89512 196.6
[M+NH4]+ 517.93622 201.3
[M+K]+ 538.86556 202.8
[M+H-H2O]+ 482.89966 190.0
[M+HCOO]- 544.90060 189.1
[M+CH3COO]- 558.91625 201.7
[M+Na-2H]- 520.87707 192.6
[M]+ 499.90185 202.2
[M]- 499.90295 202.2
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