CID 465044

Chembl115143

Structural Information

Molecular Formula

C₁₄H₂₁ClN₂O₂

SMILES

CCCCCCC(C)(C)OC(=O)C1=CN=C(C=N1)Cl

InChI

InChI=1S/C14H21ClN2O2/c1-4-5-6-7-8-14(2,3)19-13(18)11-9-17-12(15)10-16-11/h9-10H,4-8H2,1-3H3

InChIKey

VFOJQQSCGUTWAN-UHFFFAOYSA-N

Compound name

2-methyloctan-2-yl 5-chloropyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 284.12915 Da
Monoisotopic Mass: 4.0
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]+	285.136426	166.4
[M+Na]+	307.118368	173.8
[M-H]-	283.121874	166.8
[M+NH4]+	302.162973	180.7
[M+K]+	323.092308	169.9
[M+H-H2O]+	267.126410	159.1
[M+HCOO]-	329.127351	180.1
[M+CH3COO]-	343.143001	200.2
[M+Na-2H]-	305.103816	170.5
[M]+	284.12860142	172.4
[M]-	284.12969858	172.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.