CID 615099

2,3-acepyrene

Structural Information

Molecular Formula
C18H12
SMILES
C1CC2=CC3=CC=CC4=C3C5=C(C=CC1=C25)C=C4
InChI
InChI=1S/C18H12/c1-2-11-4-6-13-7-5-12-8-9-15-10-14(3-1)16(11)18(13)17(12)15/h1-7,10H,8-9H2
InChIKey
LEYRJZXFRUAKLV-UHFFFAOYSA-N
Compound name
pentacyclo[12.3.1.04,17.07,16.010,15]octadeca-1(18),4(17),5,7(16),8,10(15),11,13-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

228.0939 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.101176 148.2
[M+Na]+ 251.083118 158.3
[M-H]- 227.086624 154.0
[M+NH4]+ 246.127723 172.8
[M+K]+ 267.057058 151.6
[M+H-H2O]+ 211.091160 141.1
[M+HCOO]- 273.092101 168.1
[M+CH3COO]- 287.107751 161.6
[M+Na-2H]- 249.068566 158.1
[M]+ 228.09335142 151.7
[M]- 228.09444858 151.7
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