CID 30545

6-bromobenzo(a)pyrene

Structural Information

Molecular Formula
C20H11Br
SMILES
C1=CC=C2C(=C1)C3=C4C(=C2Br)C=CC5=CC=CC(=C54)C=C3
InChI
InChI=1S/C20H11Br/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
InChIKey
MJSYSGSEEADMTK-UHFFFAOYSA-N
Compound name
6-bromobenzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

13
Patents

330.00443 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01171 171.7
[M+Na]+ 352.99365 185.4
[M-H]- 328.99715 180.6
[M+NH4]+ 348.03825 193.5
[M+K]+ 368.96759 172.4
[M+H-H2O]+ 313.00169 169.9
[M+HCOO]- 375.00263 190.0
[M+CH3COO]- 389.01828 185.7
[M+Na-2H]- 350.97910 183.9
[M]+ 330.00388 193.8
[M]- 330.00498 193.8
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