CID 17480853

3-(morpholin-4-yl)-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile

Structural Information

Molecular Formula
C13H12F3N3O2
SMILES
C1COCCN1C(=O)C(C#N)C2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H12F3N3O2/c14-13(15,16)9-1-2-11(18-8-9)10(7-17)12(20)19-3-5-21-6-4-19/h1-2,8,10H,3-6H2
InChIKey
MMRRGSLFISDXOY-UHFFFAOYSA-N
Compound name
3-morpholin-4-yl-3-oxo-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08817 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09545 171.9
[M+Na]+ 322.07739 180.2
[M+NH4]+ 317.12199 172.6
[M+K]+ 338.05133 172.5
[M-H]- 298.08089 162.5
[M+Na-2H]- 320.06284 172.0
[M]+ 299.08762 169.3
[M]- 299.08872 169.3
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

No patent data available for this compound.