CID 104017

2,5-diethyl-3,4-diphenylcyclopentadienone

Structural Information

Molecular Formula
C21H20O
SMILES
CCC1=C(C(=C(C1=O)CC)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H20O/c1-3-17-19(15-11-7-5-8-12-15)20(18(4-2)21(17)22)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKey
MTZCOHPDBKHNON-UHFFFAOYSA-N
Compound name
2,5-diethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.15143 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15871 170.6
[M+Na]+ 311.14065 187.2
[M+NH4]+ 306.18525 180.2
[M+K]+ 327.11459 178.8
[M-H]- 287.14415 178.0
[M+Na-2H]- 309.12610 181.3
[M]+ 288.15088 175.4
[M]- 288.15198 175.4
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