CID 10911633

188416-28-6

Structural Information

Molecular Formula

C₆H₅BrClFN₂

SMILES

CC(C1=C(C(=NC=N1)Cl)F)Br

InChI

InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3

InChIKey

AAESVRBYUDTWKH-UHFFFAOYSA-N

Compound name

4-(1-bromoethyl)-6-chloro-5-fluoropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 237.93086 Da
Monoisotopic Mass: 2.3
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]+	238.93814	134.1
[M+Na]+	260.92008	148.5
[M-H]-	236.92358	137.1
[M+NH4]+	255.96468	154.3
[M+K]+	276.89402	136.1
[M+H-H2O]+	220.92812	133.6
[M+HCOO]-	282.92906	148.4
[M+CH3COO]-	296.94471	187.6
[M+Na-2H]-	258.90553	141.8
[M]+	237.93031	153.4
[M]-	237.93141	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe