CID 2737153

Ethyl 2-amino-4-(trifluoromethyl)-5-pyrimidinecarboxylate

Structural Information

Molecular Formula
C8H8F3N3O2
SMILES
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)N
InChI
InChI=1S/C8H8F3N3O2/c1-2-16-6(15)4-3-13-7(12)14-5(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
InChIKey
OUACXMUEZBQRBJ-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

16
Patents

235.05685 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06413 146.5
[M+Na]+ 258.04607 156.0
[M-H]- 234.04957 143.8
[M+NH4]+ 253.09067 161.4
[M+K]+ 274.02001 153.6
[M+H-H2O]+ 218.05411 136.8
[M+HCOO]- 280.05505 164.1
[M+CH3COO]- 294.07070 191.5
[M+Na-2H]- 256.03152 150.9
[M]+ 235.05630 143.4
[M]- 235.05740 143.4
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