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: 166
Patents: 254.00699 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	255.01427	150.1
[M+Na]+	276.99621	159.7
[M+NH4]+	272.04081	154.3
[M+K]+	292.97015	155.5
[M-H]-	252.99971	145.2
[M+Na-2H]-	274.98166	153.5
[M]+	254.00644	149.9
[M]-	254.00754	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe