CID 83858682

Schembl20320620

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

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

InChI

InChI=1S/C8H11NO3/c1-5-4-6(12-9-5)8(2,3)7(10)11/h4H,1-3H3,(H,10,11)

InChIKey

MSHFHYNWUDKKNW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 169.0739 Da
Monoisotopic Mass: 1.2
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]+	170.08118	133.9
[M+Na]+	192.06312	142.6
[M-H]-	168.06662	136.1
[M+NH4]+	187.10772	153.1
[M+K]+	208.03706	142.9
[M+H-H2O]+	152.07116	129.0
[M+HCOO]-	214.07210	154.1
[M+CH3COO]-	228.08775	175.8
[M+Na-2H]-	190.04857	139.8
[M]+	169.07335	136.3
[M]-	169.07445	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe