CID 12461862

5-bromo-4-(tert-butyl)pyrimidine

Structural Information

Molecular Formula

C₈H₁₁BrN₂

SMILES

CC(C)(C)C1=NC=NC=C1Br

InChI

InChI=1S/C8H11BrN2/c1-8(2,3)7-6(9)4-10-5-11-7/h4-5H,1-3H3

InChIKey

ROCULZFCNXRIKL-UHFFFAOYSA-N

Compound name

5-bromo-4-tert-butylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 214.01056 Da
Monoisotopic Mass: 2.6
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]+	215.01784	139.2
[M+Na]+	236.99978	143.3
[M+NH4]+	232.04438	143.9
[M+K]+	252.97372	143.4
[M-H]-	213.00328	138.9
[M+Na-2H]-	234.98523	143.5
[M]+	214.01001	138.6
[M]-	214.01111	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe