CID 85673229

145948-01-2

Structural Information

Molecular Formula

C₆H₄ClF₃N₂O

SMILES

C1=C(C=NC(=N1)Cl)OCC(F)(F)F

InChI

InChI=1S/C6H4ClF3N2O/c7-5-11-1-4(2-12-5)13-3-6(8,9)10/h1-2H,3H2

InChIKey

OJRUCERZEHKJSN-UHFFFAOYSA-N

Compound name

2-chloro-5-(2,2,2-trifluoroethoxy)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 211.99643 Da
Monoisotopic Mass: 2.2
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]+	213.00371	134.6
[M+Na]+	234.98565	145.5
[M-H]-	210.98915	131.9
[M+NH4]+	230.03025	151.7
[M+K]+	250.95959	141.8
[M+H-H2O]+	194.99369	125.8
[M+HCOO]-	256.99463	148.3
[M+CH3COO]-	271.01028	182.6
[M+Na-2H]-	232.97110	142.3
[M]+	211.99588	134.0
[M]-	211.99698	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe