CID 62313431

2-(butan-2-yl)-4-chloropyrimidine

Structural Information

Molecular Formula

C₈H₁₁ClN₂

SMILES

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

InChI

InChI=1S/C8H11ClN2/c1-3-6(2)8-10-5-4-7(9)11-8/h4-6H,3H2,1-2H3

InChIKey

JMSJBHQIUSOCGL-UHFFFAOYSA-N

Compound name

2-butan-2-yl-4-chloropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 170.06108 Da
Monoisotopic Mass: 2.7
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	133.2
[M+Na]+	193.05030	142.5
[M-H]-	169.05380	134.0
[M+NH4]+	188.09490	152.1
[M+K]+	209.02424	139.2
[M+H-H2O]+	153.05834	126.7
[M+HCOO]-	215.05928	149.8
[M+CH3COO]-	229.07493	179.6
[M+Na-2H]-	191.03575	139.8
[M]+	170.06053	135.3
[M]-	170.06163	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe