CID 76415

6,13-pentacenequinone

Structural Information

Molecular Formula
C22H12O2
SMILES
C1=CC=C2C=C3C(=CC2=C1)C(=O)C4=CC5=CC=CC=C5C=C4C3=O
InChI
InChI=1S/C22H12O2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12H
InChIKey
UFCVADNIXDUEFZ-UHFFFAOYSA-N
Compound name
pentacene-6,13-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

554
Patents

308.08374 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09102 168.2
[M+Na]+ 331.07296 179.6
[M-H]- 307.07646 175.9
[M+NH4]+ 326.11756 186.8
[M+K]+ 347.04690 172.2
[M+H-H2O]+ 291.08100 158.8
[M+HCOO]- 353.08194 187.4
[M+CH3COO]- 367.09759 180.4
[M+Na-2H]- 329.05841 177.5
[M]+ 308.08319 170.0
[M]- 308.08429 170.0
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