CID 108016

Pyrene-4,5-oxide

Structural Information

Molecular Formula

C₁₆H₁₀O

SMILES

C1=CC2=C3C(=C1)C4C(O4)C5=CC=CC(=C53)C=C2

InChI

InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H

InChIKey

RJCXKHSGIOKCID-UHFFFAOYSA-N

Compound name

3-oxapentacyclo[7.6.2.02,4.05,17.012,16]heptadeca-1(15),5,7,9(17),10,12(16),13-heptaene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 218.07317 Da
Monoisotopic Mass: 3.5
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	143.8
[M+Na]+	241.06239	156.5
[M-H]-	217.06589	151.4
[M+NH4]+	236.10699	160.8
[M+K]+	257.03633	152.0
[M+H-H2O]+	201.07043	135.9
[M+HCOO]-	263.07137	162.6
[M+CH3COO]-	277.08702	157.4
[M+Na-2H]-	239.04784	156.8
[M]+	218.07262	150.6
[M]-	218.07372	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe