CID 104017

51932-77-5

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
2
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 168.7
[M+Na]+ 311.14065 177.6
[M-H]- 287.14415 179.2
[M+NH4]+ 306.18525 186.5
[M+K]+ 327.11459 171.6
[M+H-H2O]+ 271.14869 160.9
[M+HCOO]- 333.14963 193.4
[M+CH3COO]- 347.16528 204.5
[M+Na-2H]- 309.12610 169.9
[M]+ 288.15088 170.7
[M]- 288.15198 170.7
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