CID 9170

Triphenylene

Structural Information

Molecular Formula

C₁₈H₁₂

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

InChIKey

SLGBZMMZGDRARJ-UHFFFAOYSA-N

Compound name

triphenylene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 168
References: 79982
Patents: 228.0939 Da
Monoisotopic Mass: 4.9
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]+	229.101176	147.5
[M+Na]+	251.083118	158.0
[M-H]-	227.086624	154.3
[M+NH4]+	246.127723	168.6
[M+K]+	267.057058	151.4
[M+H-H2O]+	211.091160	139.9
[M+HCOO]-	273.092101	169.7
[M+CH3COO]-	287.107751	161.1
[M+Na-2H]-	249.068566	159.6
[M]+	228.09335142	148.6
[M]-	228.09444858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe