CID 25892

13345-25-0

Structural Information

Molecular Formula

C₂₀H₁₄O₂

SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2

InChI

InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H

InChIKey

YDXRLMMGARHIIC-UHFFFAOYSA-N

Compound name

7,8-dihydrobenzo[a]pyrene-7,8-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 562
References: 93
Patents: 286.09937 Da
Monoisotopic Mass: 3.9
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]+	287.106646	162.9
[M+Na]+	309.088588	172.7
[M-H]-	285.092094	166.8
[M+NH4]+	304.133193	181.9
[M+K]+	325.062528	165.8
[M+H-H2O]+	269.096630	154.9
[M+HCOO]-	331.097571	178.3
[M+CH3COO]-	345.113221	174.2
[M+Na-2H]-	307.074036	172.6
[M]+	286.09882142	164.6
[M]-	286.09991858	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe