CID 33676399

4-butyl-6-chloropyrimidine

Structural Information

Molecular Formula

C₈H₁₁ClN₂

SMILES

CCCCC1=CC(=NC=N1)Cl

InChI

InChI=1S/C8H11ClN2/c1-2-3-4-7-5-8(9)11-6-10-7/h5-6H,2-4H2,1H3

InChIKey

BNIWMFWYHDFCKZ-UHFFFAOYSA-N

Compound name

4-butyl-6-chloropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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]+	171.068356	133.4
[M+Na]+	193.050298	142.9
[M-H]-	169.053804	134.0
[M+NH4]+	188.094903	152.3
[M+K]+	209.024238	139.2
[M+H-H2O]+	153.058340	126.7
[M+HCOO]-	215.059281	150.9
[M+CH3COO]-	229.074931	178.8
[M+Na-2H]-	191.035746	141.1
[M]+	170.06053142	136.0
[M]-	170.06162858	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe