CID 31423

Pyrene

Structural Information

Molecular Formula

C₁₆H₁₀

SMILES

C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

InChI

InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

InChIKey

BBEAQIROQSPTKN-UHFFFAOYSA-N

Compound name

pyrene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4998
References: 74284
Patents: 202.07825 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]+	203.08553	140.8
[M+Na]+	225.06747	150.9
[M-H]-	201.07097	146.3
[M+NH4]+	220.11207	163.5
[M+K]+	241.04141	145.2
[M+H-H2O]+	185.07551	133.6
[M+HCOO]-	247.07645	162.4
[M+CH3COO]-	261.09210	154.7
[M+Na-2H]-	223.05292	153.8
[M]+	202.07770	143.5
[M]-	202.07880	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe