CID 247440

6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

Structural Information

Molecular Formula
C8H5F3N2O
SMILES
CC1=CC(=C(C(=O)N1)C#N)C(F)(F)F
InChI
InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKey
IMPQPQKUDMOZHV-UHFFFAOYSA-N
Compound name
6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

154
Patents

202.0354 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.04268 135.2
[M+Na]+ 225.02462 147.1
[M-H]- 201.02812 133.0
[M+NH4]+ 220.06922 150.9
[M+K]+ 240.99856 143.6
[M+H-H2O]+ 185.03266 120.9
[M+HCOO]- 247.03360 149.8
[M+CH3COO]- 261.04925 194.3
[M+Na-2H]- 223.01007 139.8
[M]+ 202.03485 126.1
[M]- 202.03595 126.1
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

patents stripe