CID 43494

7h-dibenz(de,h)anthracen-7-one

Structural Information

Molecular Formula
C21H12O
SMILES
C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC5=C4C(=CC=C5)C3=O
InChI
InChI=1S/C21H12O/c22-21-17-10-4-7-14-6-3-9-16(19(14)17)20-15-8-2-1-5-13(15)11-12-18(20)21/h1-12H
InChIKey
DGQYORXOISCXDO-UHFFFAOYSA-N
Compound name
pentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

280.0888 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09608 161.4
[M+Na]+ 303.07802 172.2
[M-H]- 279.08152 168.4
[M+NH4]+ 298.12262 181.3
[M+K]+ 319.05196 164.9
[M+H-H2O]+ 263.08606 152.3
[M+HCOO]- 325.08700 180.8
[M+CH3COO]- 339.10265 173.9
[M+Na-2H]- 301.06347 172.3
[M]+ 280.08825 163.6
[M]- 280.08935 163.6
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

No patent data available for this compound.