CID 9128

Benzo[e]pyrene

Structural Information

Molecular Formula
C20H12
SMILES
C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4
InChI
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
InChIKey
TXVHTIQJNYSSKO-UHFFFAOYSA-N
Compound name
benzo[e]pyrene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

147
References

10595
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 154.2
[M+Na]+ 275.08312 175.9
[M+NH4]+ 270.12772 167.9
[M+K]+ 291.05706 163.1
[M-H]- 251.08662 161.6
[M+Na-2H]- 273.06857 165.0
[M]+ 252.09335 160.2
[M]- 252.09445 160.2
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