CID 122714

4-tert-butylphenyl pyrazinoate

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₂

SMILES

CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=NC=CN=C2

InChI

InChI=1S/C15H16N2O2/c1-15(2,3)11-4-6-12(7-5-11)19-14(18)13-10-16-8-9-17-13/h4-10H,1-3H3

InChIKey

DYBUAUUVOLDMCO-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl) pyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 256.1212 Da
Monoisotopic Mass: 3.1
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]+	257.128476	159.7
[M+Na]+	279.110418	167.4
[M-H]-	255.113924	163.9
[M+NH4]+	274.155023	173.8
[M+K]+	295.084358	164.3
[M+H-H2O]+	239.118460	151.0
[M+HCOO]-	301.119401	179.1
[M+CH3COO]-	315.135051	194.6
[M+Na-2H]-	277.095866	166.3
[M]+	256.12065142	161.4
[M]-	256.12174858	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe