CID 467020

(3r,4s)-6-chloro-4-(2-cyclopropylethynyl)-3-(3-pyridylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one

Structural Information

Molecular Formula
C21H16ClF3N2O2
SMILES
C1CC1C#C[C@]2([C@H](C(=O)NC3=C2C=C(C=C3)Cl)OCC4=CN=CC=C4)C(F)(F)F
InChI
InChI=1S/C21H16ClF3N2O2/c22-15-5-6-17-16(10-15)20(21(23,24)25,8-7-13-3-4-13)18(19(28)27-17)29-12-14-2-1-9-26-11-14/h1-2,5-6,9-11,13,18H,3-4,12H2,(H,27,28)/t18-,20-/m0/s1
InChIKey
OFJPVJVFIDXWGB-ICSRJNTNSA-N
Compound name
(3R,4S)-6-chloro-4-(2-cyclopropylethynyl)-3-(pyridin-3-ylmethoxy)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.08524 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.09252 188.5
[M+Na]+ 443.07446 204.9
[M-H]- 419.07796 190.0
[M+NH4]+ 438.11906 195.0
[M+K]+ 459.04840 190.8
[M+H-H2O]+ 403.08250 174.4
[M+HCOO]- 465.08344 192.7
[M+CH3COO]- 479.09909 195.8
[M+Na-2H]- 441.05991 191.1
[M]+ 420.08469 183.8
[M]- 420.08579 183.8
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

No patent data available for this compound.