CID 3829551

1-(4-methylphenyl)-3-(2,3,4-trifluoroanilino)-1-propanone

Structural Information

Molecular Formula
C16H14F3NO
SMILES
CC1=CC=C(C=C1)C(=O)CCNC2=C(C(=C(C=C2)F)F)F
InChI
InChI=1S/C16H14F3NO/c1-10-2-4-11(5-3-10)14(21)8-9-20-13-7-6-12(17)15(18)16(13)19/h2-7,20H,8-9H2,1H3
InChIKey
OAETYRKOMOCPTB-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-(2,3,4-trifluoroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.10275 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11003 164.0
[M+Na]+ 316.09197 172.7
[M-H]- 292.09547 167.2
[M+NH4]+ 311.13657 179.4
[M+K]+ 332.06591 167.4
[M+H-H2O]+ 276.10001 153.6
[M+HCOO]- 338.10095 184.8
[M+CH3COO]- 352.11660 207.7
[M+Na-2H]- 314.07742 165.3
[M]+ 293.10220 161.3
[M]- 293.10330 161.3
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.