CID 519566

5-isopentyl-2,3-dimethylpyrazine

Structural Information

Molecular Formula

C₁₁H₁₈N₂

SMILES

CC1=NC=C(N=C1C)CCC(C)C

InChI

InChI=1S/C11H18N2/c1-8(2)5-6-11-7-12-9(3)10(4)13-11/h7-8H,5-6H2,1-4H3

InChIKey

OGUJUYCURMHXHG-UHFFFAOYSA-N

Compound name

2,3-dimethyl-5-(3-methylbutyl)pyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 423
Patents: 178.147 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]+	179.154276	141.4
[M+Na]+	201.136218	149.7
[M-H]-	177.139724	142.4
[M+NH4]+	196.180823	159.5
[M+K]+	217.110158	147.6
[M+H-H2O]+	161.144260	134.2
[M+HCOO]-	223.145201	161.7
[M+CH3COO]-	237.160851	185.9
[M+Na-2H]-	199.121666	146.1
[M]+	178.14645142	143.3
[M]-	178.14754858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe