CID 11050

Phenalen-1-one

Structural Information

Molecular Formula
C13H8O
SMILES
C1=CC2=C3C(=C1)C=CC(=O)C3=CC=C2
InChI
InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H
InChIKey
WWBGWPHHLRSTFI-UHFFFAOYSA-N
Compound name
phenalen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

103
References

1584
Patents

180.05751 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.064786 134.1
[M+Na]+ 203.046728 143.7
[M-H]- 179.050234 139.3
[M+NH4]+ 198.091333 156.7
[M+K]+ 219.020668 139.5
[M+H-H2O]+ 163.054770 128.0
[M+HCOO]- 225.055711 156.1
[M+CH3COO]- 239.071361 148.4
[M+Na-2H]- 201.032176 144.7
[M]+ 180.05696142 134.8
[M]- 180.05805858 134.8
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