CID 9146

Benzo(a)fluoranthene

Structural Information

Molecular Formula
C20H12
SMILES
C1=CC=C2C(=C1)C=C3C=CC=C4C3=C2C5=CC=CC=C54
InChI
InChI=1S/C20H12/c1-2-8-15-13(6-1)12-14-7-5-11-17-16-9-3-4-10-18(16)20(15)19(14)17/h1-12H
InChIKey
OQDXASJSCOTNQS-UHFFFAOYSA-N
Compound name
pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

4846
Patents

252.0939 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10118 155.0
[M+Na]+ 275.08312 166.5
[M-H]- 251.08662 162.5
[M+NH4]+ 270.12772 178.2
[M+K]+ 291.05706 158.9
[M+H-H2O]+ 235.09116 147.6
[M+HCOO]- 297.09210 177.0
[M+CH3COO]- 311.10775 168.7
[M+Na-2H]- 273.06857 165.0
[M]+ 252.09335 158.4
[M]- 252.09445 158.4
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