CID 9126

Dibenzo[a,e]pyrene

Structural Information

Molecular Formula
C24H14
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C5=CC=CC=C5C6=CC=CC(=C64)C=C3
InChI
InChI=1S/C24H14/c1-2-8-17-16(6-1)14-22-19-10-4-3-9-18(19)20-11-5-7-15-12-13-21(17)24(22)23(15)20/h1-14H
InChIKey
KGHMWBNEMFNJFZ-UHFFFAOYSA-N
Compound name
hexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

30
References

1149
Patents

302.10956 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11684 168.3
[M+Na]+ 325.09878 179.2
[M-H]- 301.10228 175.4
[M+NH4]+ 320.14338 188.0
[M+K]+ 341.07272 170.6
[M+H-H2O]+ 285.10682 157.7
[M+HCOO]- 347.10776 186.9
[M+CH3COO]- 361.12341 180.1
[M+Na-2H]- 323.08423 181.1
[M]+ 302.10901 172.0
[M]- 302.11011 172.0
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