CID 466378

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

Structural Information

Molecular Formula
C15H11ClF3NO2
SMILES
C1CC1C#C[C@]2([C@H](C(=O)NC3=C2C=C(C=C3)Cl)O)C(F)(F)F
InChI
InChI=1S/C15H11ClF3NO2/c16-9-3-4-11-10(7-9)14(15(17,18)19,6-5-8-1-2-8)12(21)13(22)20-11/h3-4,7-8,12,21H,1-2H2,(H,20,22)/t12-,14-/m0/s1
InChIKey
CVZBHGQKXQNGHZ-JSGCOSHPSA-N
Compound name
(3R,4S)-6-chloro-4-(2-cyclopropylethynyl)-3-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.04303 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05031 161.4
[M+Na]+ 352.03225 179.0
[M-H]- 328.03575 162.2
[M+NH4]+ 347.07685 172.7
[M+K]+ 368.00619 166.2
[M+H-H2O]+ 312.04029 151.2
[M+HCOO]- 374.04123 166.4
[M+CH3COO]- 388.05688 208.1
[M+Na-2H]- 350.01770 165.4
[M]+ 329.04248 155.8
[M]- 329.04358 155.8
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.