CID 129240620

Enpatoran

Structural Information

Molecular Formula
C16H15F3N4
SMILES
C1[C@@H](CN(C[C@@H]1N)C2=C3C=CC=NC3=C(C=C2)C#N)C(F)(F)F
InChI
InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2/t11-,12+/m0/s1
InChIKey
BJXYHBKEQFQVES-NWDGAFQWSA-N
Compound name
5-[(3R,5S)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

22726
Patents

320.12488 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13216 172.5
[M+Na]+ 343.11410 181.8
[M-H]- 319.11760 171.0
[M+NH4]+ 338.15870 182.9
[M+K]+ 359.08804 173.8
[M+H-H2O]+ 303.12214 154.7
[M+HCOO]- 365.12308 181.6
[M+CH3COO]- 379.13873 179.4
[M+Na-2H]- 341.09955 174.5
[M]+ 320.12433 159.0
[M]- 320.12543 159.0
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