CID 43270

Benzo(a)pyrene-11,12-epoxide

Structural Information

Molecular Formula
C20H12O
SMILES
C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C6C(C5=CC=C4)O6
InChI
InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H
InChIKey
ISBWKKKMLFVMHH-UHFFFAOYSA-N
Compound name
18-oxahexacyclo[10.7.2.02,7.09,20.016,21.017,19]henicosa-1(20),2,4,6,8,10,12(21),13,15-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.0888 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09608 160.0
[M+Na]+ 291.07802 181.4
[M+NH4]+ 286.12262 173.8
[M+K]+ 307.05196 171.3
[M-H]- 267.08152 174.4
[M+Na-2H]- 289.06347 169.4
[M]+ 268.08825 169.0
[M]- 268.08935 169.0
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

No patent data available for this compound.