CID 69079

606-86-0

Structural Information

Molecular Formula
C21H18O
SMILES
C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H18O/c22-21(19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H,16H2
InChIKey
WYRBITQXPQGTBL-UHFFFAOYSA-N
Compound name
1,3,3-triphenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

286.13577 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.14305 168.8
[M+Na]+ 309.12499 173.2
[M-H]- 285.12849 177.4
[M+NH4]+ 304.16959 183.0
[M+K]+ 325.09893 167.9
[M+H-H2O]+ 269.13303 159.5
[M+HCOO]- 331.13397 190.3
[M+CH3COO]- 345.14962 179.5
[M+Na-2H]- 307.11044 173.0
[M]+ 286.13522 166.8
[M]- 286.13632 166.8
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