CID 17750127

Methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C7H5F3N2O2
SMILES
COC(=O)C1=NC(=NC=C1)C(F)(F)F
InChI
InChI=1S/C7H5F3N2O2/c1-14-5(13)4-2-3-11-6(12-4)7(8,9)10/h2-3H,1H3
InChIKey
VBFLWQBZJODKRL-UHFFFAOYSA-N
Compound name
methyl 2-(trifluoromethyl)pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

206.03032 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03760 143.4
[M+Na]+ 229.01954 152.3
[M+NH4]+ 224.06414 147.5
[M+K]+ 244.99348 148.7
[M-H]- 205.02304 138.4
[M+Na-2H]- 227.00499 147.1
[M]+ 206.02977 142.8
[M]- 206.03087 142.8
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