CID 121601456

1593889-99-6

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CC(C)C1=NOC(C1)(C)C(=O)O

InChI

InChI=1S/C8H13NO3/c1-5(2)6-4-8(3,7(10)11)12-9-6/h5H,4H2,1-3H3,(H,10,11)

InChIKey

BYKCWLHHWBGFMT-UHFFFAOYSA-N

Compound name

5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 171.08954 Da
Monoisotopic Mass: 1.0
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]+	172.096816	134.8
[M+Na]+	194.078758	142.6
[M-H]-	170.082264	136.7
[M+NH4]+	189.123363	155.6
[M+K]+	210.052698	143.4
[M+H-H2O]+	154.086800	130.2
[M+HCOO]-	216.087741	154.1
[M+CH3COO]-	230.103391	176.4
[M+Na-2H]-	192.064206	138.9
[M]+	171.08899142	135.9
[M]-	171.09008858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe