CID 33778583

Methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula

C₇H₅F₃N₂O₂

SMILES

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

InChI

InChI=1S/C7H5F3N2O2/c1-14-5(13)4-2-11-6(12-3-4)7(8,9)10/h2-3H,1H3

InChIKey

CEPDGVKMMGJWOH-UHFFFAOYSA-N

Compound name

methyl 2-(trifluoromethyl)pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 206.03032 Da
Monoisotopic Mass: 1.0
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]+	207.037596	137.1
[M+Na]+	229.019538	147.0
[M-H]-	205.023044	134.7
[M+NH4]+	224.064143	153.5
[M+K]+	244.993478	145.3
[M+H-H2O]+	189.027580	127.8
[M+HCOO]-	251.028521	154.6
[M+CH3COO]-	265.044171	183.0
[M+Na-2H]-	227.004986	143.5
[M]+	206.02977142	135.0
[M]-	206.03086858	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe