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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12230 163.5
[M+Na]+ 311.10424 172.2
[M-H]- 287.10774 166.9
[M+NH4]+ 306.14884 182.3
[M+K]+ 327.07818 165.4
[M+H-H2O]+ 271.11228 155.4
[M+HCOO]- 333.11322 177.4
[M+CH3COO]- 347.12887 174.2
[M+Na-2H]- 309.08969 172.2
[M]+ 288.11447 163.7
[M]- 288.11557 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.