CID 95717

3331-46-2

Structural Information

Molecular Formula
C20H14O
SMILES
C1CC2=C(C=C3C=CC4=C5C3=C2C=CC5=CC=C4)C(=O)C1
InChI
InChI=1S/C20H14O/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/h1,3-4,7-11H,2,5-6H2
InChIKey
AIGDHFJPKNZUOR-UHFFFAOYSA-N
Compound name
9,10-dihydro-8H-benzo[a]pyren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

108
Patents

270.10446 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11174 158.6
[M+Na]+ 293.09368 167.7
[M-H]- 269.09718 164.3
[M+NH4]+ 288.13828 179.1
[M+K]+ 309.06762 160.9
[M+H-H2O]+ 253.10172 149.7
[M+HCOO]- 315.10266 175.5
[M+CH3COO]- 329.11831 170.4
[M+Na-2H]- 291.07913 168.5
[M]+ 270.10391 159.5
[M]- 270.10501 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

literature stripe

Patent stripe

patents stripe