CID 9543281

4,5-dihydroxypyrene

Structural Information

Molecular Formula

C₁₆H₁₀O₂

SMILES

C1=CC2=C3C(=C1)C(=C(C4=CC=CC(=C43)C=C2)O)O

InChI

InChI=1S/C16H10O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,17-18H

InChIKey

UKDSXSFLFJKPSJ-UHFFFAOYSA-N

Compound name

pyrene-4,5-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 13
Patents: 234.06808 Da
Monoisotopic Mass: 4.3
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]+	235.075356	148.9
[M+Na]+	257.057298	159.8
[M-H]-	233.060804	152.5
[M+NH4]+	252.101903	169.5
[M+K]+	273.031238	154.0
[M+H-H2O]+	217.065340	142.4
[M+HCOO]-	279.066281	167.8
[M+CH3COO]-	293.081931	161.9
[M+Na-2H]-	255.042746	159.8
[M]+	234.06753142	151.9
[M]-	234.06862858	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe