CID 154729027

N-{2-[(2s)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl}-6-hydroxyquinoline-4-carboxamide

Structural Information

Molecular Formula
C17H14F2N4O3
SMILES
C1[C@H](N(CC1(F)F)C(=O)CNC(=O)C2=C3C=C(C=CC3=NC=C2)O)C#N
InChI
InChI=1S/C17H14F2N4O3/c18-17(19)6-10(7-20)23(9-17)15(25)8-22-16(26)12-3-4-21-14-2-1-11(24)5-13(12)14/h1-5,10,24H,6,8-9H2,(H,22,26)/t10-/m0/s1
InChIKey
BXAVVMNUDHIKSU-JTQLQIEISA-N
Compound name
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-hydroxyquinoline-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

360.1034 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11068 179.8
[M+Na]+ 383.09262 189.5
[M-H]- 359.09612 179.6
[M+NH4]+ 378.13722 191.5
[M+K]+ 399.06656 182.2
[M+H-H2O]+ 343.10066 163.5
[M+HCOO]- 405.10160 191.4
[M+CH3COO]- 419.11725 222.0
[M+Na-2H]- 381.07807 179.7
[M]+ 360.10285 171.2
[M]- 360.10395 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe