CID 879520

Fasentin

Structural Information

Molecular Formula
C11H9ClF3NO2
SMILES
CC(=O)CC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)
InChIKey
GNYIJZMBLZXJEJ-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

119
Patents

279.0274 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.034676 153.6
[M+Na]+ 302.016618 162.7
[M-H]- 278.020124 153.7
[M+NH4]+ 297.061223 170.5
[M+K]+ 317.990558 158.2
[M+H-H2O]+ 262.024660 146.3
[M+HCOO]- 324.025601 168.2
[M+CH3COO]- 338.041251 199.5
[M+Na-2H]- 300.002066 155.9
[M]+ 279.02685142 152.5
[M]- 279.02794858 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe