CID 9115

Coronene

Structural Information

Molecular Formula

C₂₄H₁₂

SMILES

C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7

InChI

InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

InChIKey

VPUGDVKSAQVFFS-UHFFFAOYSA-N

Compound name

coronene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 257
References: 46207
Patents: 300.0939 Da
Monoisotopic Mass: 7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.10118	168.4
[M+Na]+	323.08312	178.6
[M-H]-	299.08662	173.9
[M+NH4]+	318.12772	189.3
[M+K]+	339.05706	170.6
[M+H-H2O]+	283.09116	156.5
[M+HCOO]-	345.09210	184.5
[M+CH3COO]-	359.10775	179.5
[M+Na-2H]-	321.06857	182.6
[M]+	300.09335	176.0
[M]-	300.09445	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe