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 168.9
[M+Na]+ 342.05914 177.3
[M-H]- 318.06264 167.0
[M+NH4]+ 337.10374 179.9
[M+K]+ 358.03308 170.8
[M+H-H2O]+ 302.06718 157.5
[M+HCOO]- 364.06812 175.3
[M+CH3COO]- 378.08377 203.7
[M+Na-2H]- 340.04459 169.6
[M]+ 319.06937 163.4
[M]- 319.07047 163.4
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.