CID 157245

2-pyrenol

Structural Information

Molecular Formula

C₁₆H₁₀O

SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4)O)C=C2

InChI

InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H

InChIKey

NKFFJDXMGAZKEQ-UHFFFAOYSA-N

Compound name

pyren-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 176
Patents: 218.07317 Da
Monoisotopic Mass: 4.5
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]+	219.08045	144.9
[M+Na]+	241.06239	155.4
[M-H]-	217.06589	149.5
[M+NH4]+	236.10699	166.6
[M+K]+	257.03633	149.6
[M+H-H2O]+	201.07043	138.1
[M+HCOO]-	263.07137	165.2
[M+CH3COO]-	277.08702	158.3
[M+Na-2H]-	239.04784	156.8
[M]+	218.07262	147.8
[M]-	218.07372	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe