CID 9162

Picene

Structural Information

Molecular Formula
C22H14
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=CC=CC=C54
InChI
InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H
InChIKey
GBROPGWFBFCKAG-UHFFFAOYSA-N
Compound name
picene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

14488
Patents

278.10956 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11684 163.2
[M+Na]+ 301.09878 185.4
[M+NH4]+ 296.14338 176.6
[M+K]+ 317.07272 172.0
[M-H]- 277.10228 171.7
[M+Na-2H]- 299.08423 175.2
[M]+ 278.10901 169.6
[M]- 278.11011 169.6
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