CID 458181

6,7-dibromoquinizarin

Structural Information

Molecular Formula
C14H6Br2O4
SMILES
C1=CC(=C2C(=C1O)C(=O)C3=CC(=C(C=C3C2=O)Br)Br)O
InChI
InChI=1S/C14H6Br2O4/c15-7-3-5-6(4-8(7)16)14(20)12-10(18)2-1-9(17)11(12)13(5)19/h1-4,17-18H
InChIKey
COAUUMQMFNTLGO-UHFFFAOYSA-N
Compound name
6,7-dibromo-1,4-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.86328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.87056 158.9
[M+Na]+ 418.85250 170.5
[M-H]- 394.85600 165.4
[M+NH4]+ 413.89710 175.6
[M+K]+ 434.82644 155.3
[M+H-H2O]+ 378.86054 166.7
[M+HCOO]- 440.86148 170.5
[M+CH3COO]- 454.87713 215.9
[M+Na-2H]- 416.83795 164.3
[M]+ 395.86273 193.1
[M]- 395.86383 193.1
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.