CID 97714

6272-55-5

Structural Information

Molecular Formula
C20H16O
SMILES
C1CC(C2=C(C1)C3=C4C(=C2)C=CC5=C4C(=CC=C5)C=C3)O
InChI
InChI=1S/C20H16O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18,21H,2,5-6H2
InChIKey
VKUQFYXBPGXTKI-UHFFFAOYSA-N
Compound name
7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

10
Patents

272.12012 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12740 159.5
[M+Na]+ 295.10934 168.0
[M-H]- 271.11284 163.9
[M+NH4]+ 290.15394 179.4
[M+K]+ 311.08328 161.0
[M+H-H2O]+ 255.11738 151.1
[M+HCOO]- 317.11832 174.8
[M+CH3COO]- 331.13397 170.7
[M+Na-2H]- 293.09479 169.1
[M]+ 272.11957 159.5
[M]- 272.12067 159.5
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.