CID 379178

Nsc663588

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃

SMILES

CC(C)CC(=O)C(=[N+]=[N-])C(=O)OCC#C

InChI

InChI=1S/C10H12N2O3/c1-4-5-15-10(14)9(12-11)8(13)6-7(2)3/h1,7H,5-6H2,2-3H3

InChIKey

IHZSLVDHUVJLRM-UHFFFAOYSA-N

Compound name

prop-2-ynyl 2-diazo-5-methyl-3-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.0848 Da
Monoisotopic Mass: 1.6
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]+	209.092076	152.8
[M+Na]+	231.074018	159.7
[M-H]-	207.077524	153.1
[M+NH4]+	226.118623	168.9
[M+K]+	247.047958	154.7
[M+H-H2O]+	191.082060	145.2
[M+HCOO]-	253.083001	171.0
[M+CH3COO]-	267.098651	193.7
[M+Na-2H]-	229.059466	154.2
[M]+	208.08425142	146.5
[M]-	208.08534858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.