CID 106559

Einecs 268-435-0

Structural Information

Molecular Formula
C17H12F3NO
SMILES
C1=CC=C(C=C1)CC(=O)C(C#N)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C17H12F3NO/c18-17(19,20)14-8-4-7-13(10-14)15(11-21)16(22)9-12-5-2-1-3-6-12/h1-8,10,15H,9H2
InChIKey
RANMIORLMCIAPH-UHFFFAOYSA-N
Compound name
3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

303.0871 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09438 170.2
[M+Na]+ 326.07632 178.9
[M-H]- 302.07982 171.4
[M+NH4]+ 321.12092 182.8
[M+K]+ 342.05026 172.6
[M+H-H2O]+ 286.08436 153.8
[M+HCOO]- 348.08530 184.0
[M+CH3COO]- 362.10095 213.9
[M+Na-2H]- 324.06177 171.5
[M]+ 303.08655 161.0
[M]- 303.08765 161.0
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

patents stripe