CID 2737166

720-01-4

Structural Information

Molecular Formula

C₈H₆ClF₃N₂O₂

SMILES

CCOC(=O)C1=CN=C(N=C1Cl)C(F)(F)F

InChI

InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3

InChIKey

DSULCDCBENGHAX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 332
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	145.0
[M+Na]+	276.99621	156.1
[M-H]-	252.99971	142.6
[M+NH4]+	272.04081	160.6
[M+K]+	292.97015	152.3
[M+H-H2O]+	237.00425	136.2
[M+HCOO]-	299.00519	157.6
[M+CH3COO]-	313.02084	191.0
[M+Na-2H]-	274.98166	149.9
[M]+	254.00644	145.7
[M]-	254.00754	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe