CID 24841956

1-piperazineacetamide, 4-(2-pyridinyl)-n-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:2)

Structural Information

Molecular Formula
C18H20F3N4O
SMILES
C1C[N+](CCN1CC(=O)N)(C2=CC=CC(=C2)C(F)(F)F)C3=CC=CC=N3
InChI
InChI=1S/C18H19F3N4O/c19-18(20,21)14-4-3-5-15(12-14)25(17-6-1-2-7-23-17)10-8-24(9-11-25)13-16(22)26/h1-7,12H,8-11,13H2,(H-,22,26)/p+1
InChIKey
KJJCBDSKCPBGMF-UHFFFAOYSA-O
Compound name
2-[4-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.15894 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16622 184.2
[M+Na]+ 388.14816 189.5
[M-H]- 364.15166 184.9
[M+NH4]+ 383.19276 192.9
[M+K]+ 404.12210 177.6
[M+H-H2O]+ 348.15620 173.3
[M+HCOO]- 410.15714 194.6
[M+CH3COO]- 424.17279 208.0
[M+Na-2H]- 386.13361 189.4
[M]+ 365.15839 173.3
[M]- 365.15949 173.3
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.