CID 68203

Rubrene

Structural Information

Molecular Formula
C42H28
SMILES
C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=C(C5=CC=CC=C5C(=C24)C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C42H28/c1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30/h1-28H
InChIKey
YYMBJDOZVAITBP-UHFFFAOYSA-N
Compound name
5,6,11,12-tetraphenyltetracene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

133
References

70221
Patents

532.2191 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.22638 240.7
[M+Na]+ 555.20832 247.0
[M-H]- 531.21182 255.6
[M+NH4]+ 550.25292 245.7
[M+K]+ 571.18226 235.3
[M+H-H2O]+ 515.21636 223.2
[M+HCOO]- 577.21730 256.1
[M+CH3COO]- 591.23295 245.9
[M+Na-2H]- 553.19377 243.1
[M]+ 532.21855 237.4
[M]- 532.21965 237.4
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