CID 33743

Cyclopenta[cd]pyrene

Structural Information

Molecular Formula
C18H10
SMILES
C1=CC2=C3C(=C1)C=C4C=CC5=C4C3=C(C=C2)C=C5
InChI
InChI=1S/C18H10/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-10H
InChIKey
BZCXQYVNASLLQO-UHFFFAOYSA-N
Compound name
pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),2,4(17),5,7(16),8,10(15),11,13-nonaene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

33
References

491
Patents

226.07825 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.085526 147.5
[M+Na]+ 249.067468 158.6
[M-H]- 225.070974 153.8
[M+NH4]+ 244.112073 172.3
[M+K]+ 265.041408 151.9
[M+H-H2O]+ 209.075510 140.5
[M+HCOO]- 271.076451 168.9
[M+CH3COO]- 285.092101 161.5
[M+Na-2H]- 247.052916 158.5
[M]+ 226.07770142 152.5
[M]- 226.07879858 152.5
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