CID 165849

1,6-pyrenediol

Structural Information

Molecular Formula

C₁₆H₁₀O₂

SMILES

C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)O)O

InChI

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

InChIKey

RQJSAJJBBSJUFF-UHFFFAOYSA-N

Compound name

pyrene-1,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
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]+	235.07536	148.9
[M+Na]+	257.05730	159.8
[M-H]-	233.06080	152.5
[M+NH4]+	252.10190	169.5
[M+K]+	273.03124	154.0
[M+H-H2O]+	217.06534	142.4
[M+HCOO]-	279.06628	167.8
[M+CH3COO]-	293.08193	161.9
[M+Na-2H]-	255.04275	159.8
[M]+	234.06753	151.9
[M]-	234.06863	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe