CID 11339118

821768-06-3

Structural Information

Molecular Formula
C17H15F6N5O
SMILES
C1CN(CCN1C2=C(C=CC=N2)C(F)(F)F)C(=O)NC3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C17H15F6N5O/c18-16(19,20)11-3-4-13(25-10-11)26-15(29)28-8-6-27(7-9-28)14-12(17(21,22)23)2-1-5-24-14/h1-5,10H,6-9H2,(H,25,26,29)
InChIKey
JFRYYGVYCWYIDQ-UHFFFAOYSA-N
Compound name
4-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

83
Patents

419.11807 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12535 196.2
[M+Na]+ 442.10729 203.0
[M-H]- 418.11079 192.5
[M+NH4]+ 437.15189 200.0
[M+K]+ 458.08123 195.7
[M+H-H2O]+ 402.11533 179.6
[M+HCOO]- 464.11627 201.6
[M+CH3COO]- 478.13192 223.8
[M+Na-2H]- 440.09274 197.6
[M]+ 419.11752 184.0
[M]- 419.11862 184.0
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