CID 9162

Picene

Structural Information

Molecular Formula

C₂₂H₁₄

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=CC=CC=C54

InChI

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

InChIKey

GBROPGWFBFCKAG-UHFFFAOYSA-N

Compound name

picene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 37
References: 18280
Patents: 278.10956 Da
Monoisotopic Mass: 7.0
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