CID 57446850

903872-59-3

Structural Information

Molecular Formula

C₆H₄ClF₃N₂O

SMILES

COC1=NC=C(C(=N1)Cl)C(F)(F)F

InChI

InChI=1S/C6H4ClF3N2O/c1-13-5-11-2-3(4(7)12-5)6(8,9)10/h2H,1H3

InChIKey

HIMNWCDAABXOBV-UHFFFAOYSA-N

Compound name

4-chloro-2-methoxy-5-(trifluoromethyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 211.99643 Da
Monoisotopic Mass: 2.4
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]+	213.003706	134.5
[M+Na]+	234.985648	146.4
[M-H]-	210.989154	132.2
[M+NH4]+	230.030253	151.9
[M+K]+	250.959588	142.7
[M+H-H2O]+	194.993690	126.0
[M+HCOO]-	256.994631	148.2
[M+CH3COO]-	271.010281	183.7
[M+Na-2H]-	232.971096	141.5
[M]+	211.99588142	134.3
[M]-	211.99697858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe