CID 2336

Benzo[a]pyrene

Structural Information

Molecular Formula
C20H12
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
InChI
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
InChIKey
FMMWHPNWAFZXNH-UHFFFAOYSA-N
Compound name
benzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

9965
References

43841
Patents

252.0939 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10118 154.5
[M+Na]+ 275.08312 165.6
[M-H]- 251.08662 161.1
[M+NH4]+ 270.12772 175.9
[M+K]+ 291.05706 158.3
[M+H-H2O]+ 235.09116 145.7
[M+HCOO]- 297.09210 175.3
[M+CH3COO]- 311.10775 167.6
[M+Na-2H]- 273.06857 168.0
[M]+ 252.09335 158.5
[M]- 252.09445 158.5
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.