CID 4549103

477334-15-9

Structural Information

Molecular Formula
C16H13ClF3NO
SMILES
C1=CC(=CC=C1C(=O)CCNC2=CC=C(C=C2)C(F)(F)F)Cl
InChI
InChI=1S/C16H13ClF3NO/c17-13-5-1-11(2-6-13)15(22)9-10-21-14-7-3-12(4-8-14)16(18,19)20/h1-8,21H,9-10H2
InChIKey
OQDBLOGKNLFQAP-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)anilino]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06378 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07106 170.0
[M+Na]+ 350.05300 178.3
[M-H]- 326.05650 172.6
[M+NH4]+ 345.09760 184.6
[M+K]+ 366.02694 171.5
[M+H-H2O]+ 310.06104 160.6
[M+HCOO]- 372.06198 184.8
[M+CH3COO]- 386.07763 208.7
[M+Na-2H]- 348.03845 173.1
[M]+ 327.06323 168.5
[M]- 327.06433 168.5
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.