CID 546433

2,5-dipropionylpyrazine

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C10H12N2O2/c1-3-9(13)7-5-12-8(6-11-7)10(14)4-2/h5-6H,3-4H2,1-2H3

InChIKey

YLHRZWQJWGUWOH-UHFFFAOYSA-N

Compound name

1-(5-propanoylpyrazin-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 192.08987 Da
Monoisotopic Mass: 0.8
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]+	193.097146	140.8
[M+Na]+	215.079088	148.8
[M-H]-	191.082594	141.8
[M+NH4]+	210.123693	157.6
[M+K]+	231.053028	147.2
[M+H-H2O]+	175.087130	133.4
[M+HCOO]-	237.088071	161.3
[M+CH3COO]-	251.103721	184.8
[M+Na-2H]-	213.064536	145.6
[M]+	192.08932142	142.8
[M]-	192.09041858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe