CID 67455

Benzo[b]perylene

Structural Information

Molecular Formula
C24H14
SMILES
C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC6=C5C(=CC=C6)C4=CC2=C1
InChI
InChI=1S/C24H14/c1-2-9-17-16(6-1)14-22-21-11-4-8-15-7-3-10-19(23(15)21)20-13-5-12-18(17)24(20)22/h1-14H
InChIKey
UXDAAYMFPFYGMU-UHFFFAOYSA-N
Compound name
hexacyclo[11.9.1.114,18.03,8.09,23.022,24]tetracosa-1,3,5,7,9(23),10,12,14,16,18(24),19,21-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

302.10956 Da
Monoisotopic Mass

7.0
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