CID 21445302

908856-66-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

C1CCC(CC1)C2=CC(=NO2)C(=O)O

InChI

InChI=1S/C10H13NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13)

InChIKey

MUPJTIPMJXOUGX-UHFFFAOYSA-N

Compound name

5-cyclohexyl-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 195.08954 Da
Monoisotopic Mass: 2.5
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]+	196.096816	141.4
[M+Na]+	218.078758	146.9
[M-H]-	194.082264	145.5
[M+NH4]+	213.123363	158.6
[M+K]+	234.052698	146.2
[M+H-H2O]+	178.086800	134.6
[M+HCOO]-	240.087741	159.6
[M+CH3COO]-	254.103391	178.3
[M+Na-2H]-	216.064206	144.5
[M]+	195.08899142	138.1
[M]-	195.09008858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe