CID 106603

1,8-pyrenedione, 2,7-dibromo-3,6-dihydroxy-

Structural Information

Molecular Formula
C16H6Br2O4
SMILES
C1=CC2=C3C(=CC=C4C3=C1C(=C(C4=O)Br)O)C(=C(C2=O)Br)O
InChI
InChI=1S/C16H6Br2O4/c17-11-13(19)5-1-2-6-10-8(16(22)12(18)14(6)20)4-3-7(9(5)10)15(11)21/h1-4,19,22H
InChIKey
SKXPWQOMASBOCP-UHFFFAOYSA-N
Compound name
2,7-dibromo-3,8-dihydroxypyrene-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

419.86328 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.87056 166.5
[M+Na]+ 442.85250 177.4
[M-H]- 418.85600 172.4
[M+NH4]+ 437.89710 183.3
[M+K]+ 458.82644 163.1
[M+H-H2O]+ 402.86054 173.8
[M+HCOO]- 464.86148 176.0
[M+CH3COO]- 478.87713 178.4
[M+Na-2H]- 440.83795 172.3
[M]+ 419.86273 201.7
[M]- 419.86383 201.7
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

patents stripe