CID 735808

260553-15-9

Structural Information

Molecular Formula
C12H12Cl2F3N3O
SMILES
C1CN(CCN1C2=C(C=C(C=N2)C(F)(F)F)Cl)C(=O)CCl
InChI
InChI=1S/C12H12Cl2F3N3O/c13-6-10(21)19-1-3-20(4-2-19)11-9(14)5-8(7-18-11)12(15,16)17/h5,7H,1-4,6H2
InChIKey
KLIHROVAEIKGPP-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

341.03094 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.03822 168.7
[M+Na]+ 364.02016 177.4
[M-H]- 340.02366 166.2
[M+NH4]+ 359.06476 179.4
[M+K]+ 379.99410 170.8
[M+H-H2O]+ 324.02820 157.6
[M+HCOO]- 386.02914 170.3
[M+CH3COO]- 400.04479 205.9
[M+Na-2H]- 362.00561 169.4
[M]+ 341.03039 164.8
[M]- 341.03149 164.8
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