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: 26
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]+	215.017836	137.8
[M+Na]+	236.999778	150.4
[M-H]-	213.003284	142.0
[M+NH4]+	232.044383	158.2
[M+K]+	252.973718	139.9
[M+H-H2O]+	197.007820	137.8
[M+HCOO]-	259.008761	156.4
[M+CH3COO]-	273.024411	185.0
[M+Na-2H]-	234.985226	147.6
[M]+	214.01001142	156.9
[M]-	214.01110858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe