CID 519935

Pentaphene

Structural Information

Molecular Formula

C₂₂H₁₄

SMILES

C1=CC=C2C=C3C(=CC2=C1)C=CC4=CC5=CC=CC=C5C=C43

InChI

InChI=1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H

InChIKey

JQQSUOJIMKJQHS-UHFFFAOYSA-N

Compound name

pentaphene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17962
Patents: 278.10956 Da
Monoisotopic Mass: 6.7
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]+	279.116836	161.7
[M+Na]+	301.098778	173.3
[M-H]-	277.102284	169.5
[M+NH4]+	296.143383	181.5
[M+K]+	317.072718	165.0
[M+H-H2O]+	261.106820	152.5
[M+HCOO]-	323.107761	183.1
[M+CH3COO]-	337.123411	174.5
[M+Na-2H]-	299.084226	174.3
[M]+	278.10901142	164.1
[M]-	278.11010858	164.1

Literature stripe

literature stripe

Patent stripe

patents stripe