CID 157859

82129-69-9

Structural Information

Molecular Formula
C17H16F3NO2
SMILES
CCCC(=O)C1=CN(C=C(C1=O)C2=CC(=CC=C2)C(F)(F)F)C
InChI
InChI=1S/C17H16F3NO2/c1-3-5-15(22)14-10-21(2)9-13(16(14)23)11-6-4-7-12(8-11)17(18,19)20/h4,6-10H,3,5H2,1-2H3
InChIKey
LBVMSONAOSABQL-UHFFFAOYSA-N
Compound name
3-butanoyl-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

323.1133 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12058 171.1
[M+Na]+ 346.10252 181.0
[M-H]- 322.10602 173.2
[M+NH4]+ 341.14712 184.4
[M+K]+ 362.07646 175.8
[M+H-H2O]+ 306.11056 160.5
[M+HCOO]- 368.11150 188.1
[M+CH3COO]- 382.12715 209.5
[M+Na-2H]- 344.08797 172.5
[M]+ 323.11275 170.2
[M]- 323.11385 170.2
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

patents stripe