CID 157858

82129-63-3

Structural Information

Molecular Formula
C16H14F3NO2
SMILES
CCC(=O)C1=CN(C=C(C1=O)C2=CC(=CC=C2)C(F)(F)F)C
InChI
InChI=1S/C16H14F3NO2/c1-3-14(21)13-9-20(2)8-12(15(13)22)10-5-4-6-11(7-10)16(17,18)19/h4-9H,3H2,1-2H3
InChIKey
DSUOBRWDEMOYOE-UHFFFAOYSA-N
Compound name
1-methyl-3-propanoyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.09766 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10494 166.4
[M+Na]+ 332.08688 176.7
[M-H]- 308.09038 168.7
[M+NH4]+ 327.13148 180.2
[M+K]+ 348.06082 171.7
[M+H-H2O]+ 292.09492 156.0
[M+HCOO]- 354.09586 183.7
[M+CH3COO]- 368.11151 206.5
[M+Na-2H]- 330.07233 168.3
[M]+ 309.09711 165.1
[M]- 309.09821 165.1
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