CID 12753073

7,8,9,10-tetrahydrobenzo[def]chrysene-9,10-diol

Structural Information

Molecular Formula

C₂₀H₁₆O₂

SMILES

C1CC2=C(C(C1O)O)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3

InChI

InChI=1S/C20H16O2/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/h1-6,8,10,16,20-22H,7,9H2

InChIKey

HWHYAMCEKZOBEK-UHFFFAOYSA-N

Compound name

7,8,9,10-tetrahydrobenzo[a]pyrene-9,10-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.11502 Da
Monoisotopic Mass: 4.0
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]+	289.122296	163.5
[M+Na]+	311.104238	172.2
[M-H]-	287.107744	166.9
[M+NH4]+	306.148843	182.3
[M+K]+	327.078178	165.4
[M+H-H2O]+	271.112280	155.4
[M+HCOO]-	333.113221	177.4
[M+CH3COO]-	347.128871	174.2
[M+Na-2H]-	309.089686	172.2
[M]+	288.11447142	163.7
[M]-	288.11556858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.