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

123
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 141.8
[M+Na]+ 243.03518 151.3
[M-H]- 219.03868 139.2
[M+NH4]+ 238.07978 157.7
[M+K]+ 259.00912 149.3
[M+H-H2O]+ 203.04322 132.3
[M+HCOO]- 265.04416 159.0
[M+CH3COO]- 279.05981 186.0
[M+Na-2H]- 241.02063 147.7
[M]+ 220.04541 140.1
[M]- 220.04651 140.1
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