CID 24903876

1044768-52-6

Structural Information

Molecular Formula

C₇H₈BrClN₂

SMILES

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

InChI

InChI=1S/C7H8BrClN2/c1-4(2)6-5(8)7(9)11-3-10-6/h3-4H,1-2H3

InChIKey

ZOLRNOSZSJHRBM-UHFFFAOYSA-N

Compound name

5-bromo-4-chloro-6-propan-2-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 233.95593 Da
Monoisotopic Mass: 3.0
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]+	234.963206	135.4
[M+Na]+	256.945148	149.4
[M-H]-	232.948654	139.6
[M+NH4]+	251.989753	155.8
[M+K]+	272.919088	137.2
[M+H-H2O]+	216.953190	135.6
[M+HCOO]-	278.954131	150.4
[M+CH3COO]-	292.969781	187.9
[M+Na-2H]-	254.930596	143.2
[M]+	233.95538142	156.1
[M]-	233.95647858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe