CID 80551

Pentylpyrazine

Structural Information

Molecular Formula

C₉H₁₄N₂

SMILES

CCCCCC1=NC=CN=C1

InChI

InChI=1S/C9H14N2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3

InChIKey

KNDDHUQSPNJCKY-UHFFFAOYSA-N

Compound name

2-pentylpyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 235
Patents: 150.11569 Da
Monoisotopic Mass: 2.1
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]+	151.12297	132.8
[M+Na]+	173.10491	140.2
[M-H]-	149.10841	133.2
[M+NH4]+	168.14951	151.4
[M+K]+	189.07885	138.2
[M+H-H2O]+	133.11295	125.3
[M+HCOO]-	195.11389	154.7
[M+CH3COO]-	209.12954	176.9
[M+Na-2H]-	171.09036	141.2
[M]+	150.11514	133.7
[M]-	150.11624	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe