CID 25224408

A-993610

Structural Information

Molecular Formula
C19H17ClF3N3O
SMILES
C[C@@H]1CN(CC=C1C(=O)NC2=CC=C(C=C2)C(F)(F)F)C3=C(C=CC=N3)Cl
InChI
InChI=1S/C19H17ClF3N3O/c1-12-11-26(17-16(20)3-2-9-24-17)10-8-15(12)18(27)25-14-6-4-13(5-7-14)19(21,22)23/h2-9,12H,10-11H2,1H3,(H,25,27)/t12-/m1/s1
InChIKey
IYXRQYVHUISAIP-GFCCVEGCSA-N
Compound name
(3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

395.10123 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.10851 190.4
[M+Na]+ 418.09045 198.3
[M-H]- 394.09395 193.2
[M+NH4]+ 413.13505 199.2
[M+K]+ 434.06439 190.5
[M+H-H2O]+ 378.09849 177.6
[M+HCOO]- 440.09943 199.7
[M+CH3COO]- 454.11508 221.2
[M+Na-2H]- 416.07590 191.2
[M]+ 395.10068 186.3
[M]- 395.10178 186.3
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