CID 82407338

1478137-38-0

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

CC1=NOC(=C1)C(C(C)C)C(=O)O

InChI

InChI=1S/C9H13NO3/c1-5(2)8(9(11)12)7-4-6(3)10-13-7/h4-5,8H,1-3H3,(H,11,12)

InChIKey

JGCUSDPDALBKQZ-UHFFFAOYSA-N

Compound name

3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 183.08954 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]+	184.09682	139.7
[M+Na]+	206.07876	147.0
[M-H]-	182.08226	141.6
[M+NH4]+	201.12336	158.1
[M+K]+	222.05270	147.6
[M+H-H2O]+	166.08680	134.0
[M+HCOO]-	228.08774	159.2
[M+CH3COO]-	242.10339	180.4
[M+Na-2H]-	204.06421	141.7
[M]+	183.08899	141.7
[M]-	183.09009	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe