CID 21936133

Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C8H7F3N2O2
SMILES
CCOC(=O)C1=CN=C(N=C1)C(F)(F)F
InChI
InChI=1S/C8H7F3N2O2/c1-2-15-6(14)5-3-12-7(13-4-5)8(9,10)11/h3-4H,2H2,1H3
InChIKey
LRUCUGOOQHJEQP-UHFFFAOYSA-N
Compound name
ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

220.04596 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05324 147.6
[M+Na]+ 243.03518 156.3
[M+NH4]+ 238.07978 151.6
[M+K]+ 259.00912 152.4
[M-H]- 219.03868 142.6
[M+Na-2H]- 241.02063 151.0
[M]+ 220.04541 147.0
[M]- 220.04651 147.0
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

patents stripe