CID 4733

5,7,12,14-pentacenetetrone

Structural Information

Molecular Formula
C22H10O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC4=C(C=C3C2=O)C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C22H10O4/c23-19-11-5-1-2-6-12(11)20(24)16-10-18-17(9-15(16)19)21(25)13-7-3-4-8-14(13)22(18)26/h1-10H
InChIKey
YZOGOBWHTVNKGA-UHFFFAOYSA-N
Compound name
pentacene-5,7,12,14-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

632
Patents

338.05792 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06520 173.7
[M+Na]+ 361.04714 188.7
[M-H]- 337.05064 183.0
[M+NH4]+ 356.09174 191.4
[M+K]+ 377.02108 181.9
[M+H-H2O]+ 321.05518 164.1
[M+HCOO]- 383.05612 195.9
[M+CH3COO]- 397.07177 187.1
[M+Na-2H]- 359.03259 183.6
[M]+ 338.05737 180.6
[M]- 338.05847 180.6
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

patents stripe