CID 727196

327098-68-0

Structural Information

Molecular Formula

C₁₁H₇BrF₃N₃

SMILES

C1=CC(=CC=C1C2=CC(=NC(=N2)N)C(F)(F)F)Br

InChI

InChI=1S/C11H7BrF3N3/c12-7-3-1-6(2-4-7)8-5-9(11(13,14)15)18-10(16)17-8/h1-5H,(H2,16,17,18)

InChIKey

KJXMTKNZTBVNTC-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-6-(trifluoromethyl)pyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4
Patents: 316.97754 Da
Monoisotopic Mass: 3.1
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]+	317.98482	166.6
[M+Na]+	339.96676	169.1
[M+NH4]+	335.01136	168.8
[M+K]+	355.94070	168.6
[M-H]-	315.97026	164.5
[M+Na-2H]-	337.95221	169.6
[M]+	316.97699	165.1
[M]-	316.97809	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe