CID 66728878

1216002-44-6

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

CC(C)(C)C1=NC=C(O1)C(=O)O

InChI

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

InChIKey

LENAXFKYNMFUKU-UHFFFAOYSA-N

Compound name

2-tert-butyl-1,3-oxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 169.0739 Da
Monoisotopic Mass: 1.9
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]+	170.081176	134.1
[M+Na]+	192.063118	142.9
[M-H]-	168.066624	136.4
[M+NH4]+	187.107723	153.4
[M+K]+	208.037058	143.2
[M+H-H2O]+	152.071160	129.2
[M+HCOO]-	214.072101	154.4
[M+CH3COO]-	228.087751	175.2
[M+Na-2H]-	190.048566	140.0
[M]+	169.07335142	136.4
[M]-	169.07444858	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe