CID 9171

Chrysene

Structural Information

Molecular Formula

C₁₈H₁₂

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43

InChI

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

InChIKey

WDECIBYCCFPHNR-UHFFFAOYSA-N

Compound name

chrysene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 695
References: 68067
Patents: 228.0939 Da
Monoisotopic Mass: 5.7
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]+	229.10118	148.9
[M+Na]+	251.08312	168.8
[M+NH4]+	246.12772	161.7
[M+K]+	267.05706	157.0
[M-H]-	227.08662	156.1
[M+Na-2H]-	249.06857	160.3
[M]+	228.09335	154.4
[M]-	228.09445	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe