CID 6102761

4-({(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile

Structural Information

Molecular Formula
C18H20F3N3O3
SMILES
C[C@H]1CN([C@@H](CN1C(=O)[C@](C)(C(F)(F)F)O)C)C(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
InChIKey
IWFSHKKFDSWNLZ-BWACUDIHSA-N
Compound name
4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

383.1457 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15298 185.9
[M+Na]+ 406.13492 192.9
[M-H]- 382.13842 183.4
[M+NH4]+ 401.17952 192.8
[M+K]+ 422.10886 188.8
[M+H-H2O]+ 366.14296 169.2
[M+HCOO]- 428.14390 190.7
[M+CH3COO]- 442.15955 225.7
[M+Na-2H]- 404.12037 183.7
[M]+ 383.14515 174.7
[M]- 383.14625 174.7
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