CID 601636

Schembl11082250

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

CC1=C(N=C(C(=N1)C)CC(C)(C(=O)C)O)C

InChI

InChI=1S/C12H18N2O2/c1-7-8(2)14-11(9(3)13-7)6-12(5,16)10(4)15/h16H,6H2,1-5H3

InChIKey

IUYHRLDZSHIMFA-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methyl-4-(3,5,6-trimethylpyrazin-2-yl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 222.13683 Da
Monoisotopic Mass: 0.6
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]+	223.144106	151.4
[M+Na]+	245.126048	160.4
[M-H]-	221.129554	151.7
[M+NH4]+	240.170653	167.3
[M+K]+	261.099988	158.0
[M+H-H2O]+	205.134090	145.0
[M+HCOO]-	267.135031	168.9
[M+CH3COO]-	281.150681	191.1
[M+Na-2H]-	243.111496	155.1
[M]+	222.13628142	153.8
[M]-	222.13737858	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe