CID 465047

Chembl432631

Structural Information

Molecular Formula

C₁₁H₁₅ClN₂O₂

SMILES

CCC(C)(CC)OC(=O)C1=CN=C(C=N1)Cl

InChI

InChI=1S/C11H15ClN2O2/c1-4-11(3,5-2)16-10(15)8-6-14-9(12)7-13-8/h6-7H,4-5H2,1-3H3

InChIKey

MIQWYMLQBHBWTP-UHFFFAOYSA-N

Compound name

3-methylpentan-3-yl 5-chloropyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 242.0822 Da
Monoisotopic Mass: 2.5
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]+	243.08948	152.5
[M+Na]+	265.07142	161.2
[M-H]-	241.07492	153.4
[M+NH4]+	260.11602	168.5
[M+K]+	281.04536	158.0
[M+H-H2O]+	225.07946	145.8
[M+HCOO]-	287.08040	167.3
[M+CH3COO]-	301.09605	191.3
[M+Na-2H]-	263.05687	158.2
[M]+	242.08165	157.4
[M]-	242.08275	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.