CID 9111

Benzo[pqr]picene

Structural Information

Molecular Formula
C24H14
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C6C4=C3C=CC6=CC=C5
InChI
InChI=1S/C24H14/c1-2-7-19-15(4-1)10-12-20-21-13-11-17-6-3-5-16-8-9-18(14-22(19)20)24(21)23(16)17/h1-14H
InChIKey
VOIIGLOUBINLKK-UHFFFAOYSA-N
Compound name
hexacyclo[14.6.2.02,11.05,10.013,23.020,24]tetracosa-1(23),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

302.10956 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.116836 168.3
[M+Na]+ 325.098778 179.2
[M-H]- 301.102284 175.4
[M+NH4]+ 320.143383 188.0
[M+K]+ 341.072718 170.6
[M+H-H2O]+ 285.106820 157.7
[M+HCOO]- 347.107761 186.9
[M+CH3COO]- 361.123411 180.1
[M+Na-2H]- 323.084226 181.1
[M]+ 302.10901142 172.0
[M]- 302.11010858 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