CID 2737159

Ethyl 6-chloro-5-cyano-2-(trifluoromethyl)nicotinate

Structural Information

Molecular Formula
C10H6ClF3N2O2
SMILES
CCOC(=O)C1=C(N=C(C(=C1)C#N)Cl)C(F)(F)F
InChI
InChI=1S/C10H6ClF3N2O2/c1-2-18-9(17)6-3-5(4-15)8(11)16-7(6)10(12,13)14/h3H,2H2,1H3
InChIKey
PMDLSQHFIADYJD-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

278.007 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01428 148.5
[M+Na]+ 300.99622 160.6
[M-H]- 276.99972 147.2
[M+NH4]+ 296.04082 162.8
[M+K]+ 316.97016 156.5
[M+H-H2O]+ 261.00426 134.2
[M+HCOO]- 323.00520 159.3
[M+CH3COO]- 337.02085 207.3
[M+Na-2H]- 298.98167 151.5
[M]+ 278.00645 144.3
[M]- 278.00755 144.3
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

patents stripe