CID 6477063

Nsc630601

Structural Information

Molecular Formula
C21H16F3NO2
SMILES
C1/C(=C\C2=CC=CC=C2)/C(=O)/C(=C\C3=CC=CC=C3)/CN1C(=O)C(F)(F)F
InChI
InChI=1S/C21H16F3NO2/c22-21(23,24)20(27)25-13-17(11-15-7-3-1-4-8-15)19(26)18(14-25)12-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12+
InChIKey
QAGJOBCHMKIKSL-MJZABRMRSA-N
Compound name
(3Z,5E)-3,5-dibenzylidene-1-(2,2,2-trifluoroacetyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1133 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12058 186.8
[M+Na]+ 394.10252 192.9
[M-H]- 370.10602 190.3
[M+NH4]+ 389.14712 196.8
[M+K]+ 410.07646 185.5
[M+H-H2O]+ 354.11056 174.4
[M+HCOO]- 416.11150 199.7
[M+CH3COO]- 430.12715 213.6
[M+Na-2H]- 392.08797 186.1
[M]+ 371.11275 178.2
[M]- 371.11385 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.