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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10665 162.9
[M+Na]+ 309.08859 172.7
[M-H]- 285.09209 166.8
[M+NH4]+ 304.13319 181.9
[M+K]+ 325.06253 165.8
[M+H-H2O]+ 269.09663 154.9
[M+HCOO]- 331.09757 178.3
[M+CH3COO]- 345.11322 174.2
[M+Na-2H]- 307.07404 172.6
[M]+ 286.09882 164.6
[M]- 286.09992 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.