CID 76071

1,4-dichloro-5,8-dihydroxyanthraquinone

Structural Information

Molecular Formula
C14H6Cl2O4
SMILES
C1=CC(=C2C(=C1O)C(=O)C3=C(C=CC(=C3C2=O)Cl)Cl)O
InChI
InChI=1S/C14H6Cl2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H
InChIKey
MEHLXACDLXEVBE-UHFFFAOYSA-N
Compound name
1,4-dichloro-5,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

95
Patents

307.96432 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.97160 157.9
[M+Na]+ 330.95354 171.8
[M-H]- 306.95704 161.8
[M+NH4]+ 325.99814 176.1
[M+K]+ 346.92748 164.9
[M+H-H2O]+ 290.96158 154.6
[M+HCOO]- 352.96252 167.7
[M+CH3COO]- 366.97817 170.6
[M+Na-2H]- 328.93899 162.4
[M]+ 307.96377 163.0
[M]- 307.96487 163.0
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