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)-2-pyridinyl]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]+ 300.095446 159.7
[M+Na]+ 322.077388 166.6
[M-H]- 298.080894 158.0
[M+NH4]+ 317.121993 168.4
[M+K]+ 338.051328 163.7
[M+H-H2O]+ 282.085430 141.7
[M+HCOO]- 344.086371 167.7
[M+CH3COO]- 358.102021 210.2
[M+Na-2H]- 320.062836 161.9
[M]+ 299.08762142 148.0
[M]- 299.08871858 148.0
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.