CID 1486680

339102-22-6

Structural Information

Molecular Formula
C13H13ClF3N3O
SMILES
C=CC(=O)N1CCN(CC1)C2=C(C=C(C=N2)C(F)(F)F)Cl
InChI
InChI=1S/C13H13ClF3N3O/c1-2-11(21)19-3-5-20(6-4-19)12-10(14)7-9(8-18-12)13(15,16)17/h2,7-8H,1,3-6H2
InChIKey
COAFJQIVTUUMHB-UHFFFAOYSA-N
Compound name
1-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.06992 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07720 170.3
[M+Na]+ 342.05914 179.6
[M+NH4]+ 337.10374 174.1
[M+K]+ 358.03308 174.3
[M-H]- 318.06264 166.8
[M+Na-2H]- 340.04459 173.5
[M]+ 319.06937 170.4
[M]- 319.07047 170.4
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.