CID 72218428

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

Structural Information

Molecular Formula

C₇H₄ClF₃N₂O₂

SMILES

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

InChI

InChI=1S/C7H4ClF3N2O2/c1-15-5(14)3-2-12-6(7(9,10)11)13-4(3)8/h2H,1H3

InChIKey

UBUJNUMBHIGYMT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.99133 Da
Monoisotopic Mass: 1.9
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]+	240.998606	140.3
[M+Na]+	262.980548	151.8
[M-H]-	238.984054	138.1
[M+NH4]+	258.025153	156.5
[M+K]+	278.954488	148.2
[M+H-H2O]+	222.988590	131.7
[M+HCOO]-	284.989531	153.2
[M+CH3COO]-	299.005181	188.0
[M+Na-2H]-	260.965996	145.7
[M]+	239.99078142	140.6
[M]-	239.99187858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe