CID 175557

93787-98-5

Structural Information

Molecular Formula

C₁₇H₁₁ClF₂N₂

SMILES

C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)F)Cl

InChI

InChI=1S/C17H11ClF2N2/c18-16-4-2-1-3-15(16)17(20,13-9-21-11-22-10-13)12-5-7-14(19)8-6-12/h1-11H

InChIKey

CDSRNQCFNULNQW-UHFFFAOYSA-N

Compound name

5-[(2-chlorophenyl)-fluoro-(4-fluorophenyl)methyl]pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 316.0579 Da
Monoisotopic Mass: 3.2
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]+	317.06518	169.5
[M+Na]+	339.04712	179.3
[M-H]-	315.05062	173.7
[M+NH4]+	334.09172	181.5
[M+K]+	355.02106	171.2
[M+H-H2O]+	299.05516	157.7
[M+HCOO]-	361.05610	182.8
[M+CH3COO]-	375.07175	180.0
[M+Na-2H]-	337.03257	175.9
[M]+	316.05735	168.3
[M]-	316.05845	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe