CID 12450625

66522-06-3

Structural Information

Molecular Formula

C₈H₁₁ClN₂

SMILES

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

InChI

InChI=1S/C8H11ClN2/c1-8(2,3)6-4-5-10-7(9)11-6/h4-5H,1-3H3

InChIKey

LBSVYOFARGFLFV-UHFFFAOYSA-N

Compound name

4-tert-butyl-2-chloropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 156
Patents: 170.06108 Da
Monoisotopic Mass: 2.9
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]+	171.06836	134.4
[M+Na]+	193.05030	144.5
[M-H]-	169.05380	135.6
[M+NH4]+	188.09490	153.6
[M+K]+	209.02424	141.2
[M+H-H2O]+	153.05834	128.5
[M+HCOO]-	215.05928	150.4
[M+CH3COO]-	229.07493	178.4
[M+Na-2H]-	191.03575	142.7
[M]+	170.06053	136.6
[M]-	170.06163	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe