CID 135147366

2104986-10-7

Structural Information

Molecular Formula

C₉H₁₃NO₄

SMILES

CC(C)C(C1=CC(=O)NO1)C(=O)OC

InChI

InChI=1S/C9H13NO4/c1-5(2)8(9(12)13-3)6-4-7(11)10-14-6/h4-5,8H,1-3H3,(H,10,11)

InChIKey

QGWCBGOUMCNLQU-UHFFFAOYSA-N

Compound name

methyl 3-methyl-2-(3-oxo-1,2-oxazol-5-yl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 168
Patents: 199.08446 Da
Monoisotopic Mass: 0.9
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]+	200.09174	142.4
[M+Na]+	222.07368	151.4
[M+NH4]+	217.11828	147.7
[M+K]+	238.04762	151.1
[M-H]-	198.07718	141.6
[M+Na-2H]-	220.05913	144.2
[M]+	199.08391	143.0
[M]-	199.08501	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe