CID 79896

1h-phenalene-1,3(2h)-dione

Structural Information

Molecular Formula
C13H8O2
SMILES
C1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O
InChI
InChI=1S/C13H8O2/c14-11-7-12(15)10-6-2-4-8-3-1-5-9(11)13(8)10/h1-6H,7H2
InChIKey
VTZCFZARCVFOBV-UHFFFAOYSA-N
Compound name
phenalene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

171
Patents

196.05243 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.059706 137.2
[M+Na]+ 219.041648 146.9
[M-H]- 195.045154 142.4
[M+NH4]+ 214.086253 159.2
[M+K]+ 235.015588 142.9
[M+H-H2O]+ 179.049690 131.1
[M+HCOO]- 241.050631 158.2
[M+CH3COO]- 255.066281 151.2
[M+Na-2H]- 217.027096 146.1
[M]+ 196.05188142 137.7
[M]- 196.05297858 137.7
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