CID 2780355

Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C8H6ClF3N2O2
SMILES
CCOC(=O)C1=CN=C(N=C1C(F)(F)F)Cl
InChI
InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
InChIKey
UDDSDBJYAMHCCW-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

254.00699 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.014266 145.0
[M+Na]+ 276.996208 156.1
[M-H]- 252.999714 142.6
[M+NH4]+ 272.040813 160.6
[M+K]+ 292.970148 152.3
[M+H-H2O]+ 237.004250 136.2
[M+HCOO]- 299.005191 157.6
[M+CH3COO]- 313.020841 191.0
[M+Na-2H]- 274.981656 149.9
[M]+ 254.00644142 145.7
[M]- 254.00753858 145.7
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