CID 8671

Pentacene

Structural Information

Molecular Formula
C22H14
SMILES
C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1
InChI
InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H
InChIKey
SLIUAWYAILUBJU-UHFFFAOYSA-N
Compound name
pentacene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

442
References

64535
Patents

278.10956 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.116836 161.7
[M+Na]+ 301.098778 173.3
[M-H]- 277.102284 169.5
[M+NH4]+ 296.143383 181.5
[M+K]+ 317.072718 165.0
[M+H-H2O]+ 261.106820 152.5
[M+HCOO]- 323.107761 183.1
[M+CH3COO]- 337.123411 174.5
[M+Na-2H]- 299.084226 174.3
[M]+ 278.10901142 164.1
[M]- 278.11010858 164.1
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