CID 18300

Benzo[a]pyrene-1,6-dione

Structural Information

Molecular Formula
C20H10O2
SMILES
C1=CC=C2C(=C1)C3=CC=C4C(=O)C=CC5=C4C3=C(C2=O)C=C5
InChI
InChI=1S/C20H10O2/c21-17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22/h1-10H
InChIKey
OXWHZARNAGLRFL-UHFFFAOYSA-N
Compound name
benzo[b]pyrene-1,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

28
Patents

282.06808 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07536 160.9
[M+Na]+ 305.05730 171.0
[M-H]- 281.06080 167.0
[M+NH4]+ 300.10190 181.0
[M+K]+ 321.03124 164.5
[M+H-H2O]+ 265.06534 152.0
[M+HCOO]- 327.06628 178.1
[M+CH3COO]- 341.08193 173.0
[M+Na-2H]- 303.04275 170.3
[M]+ 282.06753 163.0
[M]- 282.06863 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.