CID 43383

Benzo(a)pyrene-cis-9,10-dihydrodiol

Structural Information

Molecular Formula

C₂₀H₁₄O₂

SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@H]([C@H](C=C5)O)O)C=C2

InChI

InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m0/s1

InChIKey

GHARBPKRUUKTCI-JXFKEZNVSA-N

Compound name

(9S,10R)-9,10-dihydrobenzo[a]pyrene-9,10-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
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

No patent data available for this compound.