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 156.5
[M+Na]+ 291.07802 169.1
[M-H]- 267.08152 164.5
[M+NH4]+ 286.12262 172.1
[M+K]+ 307.05196 163.4
[M+H-H2O]+ 251.08606 147.2
[M+HCOO]- 313.08700 173.2
[M+CH3COO]- 327.10265 168.9
[M+Na-2H]- 289.06347 168.8
[M]+ 268.08825 163.1
[M]- 268.08935 163.1
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