CID 56965537

1349988-67-5

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₃

SMILES

CC1=CC(=NN1C2CCOCC2)C(=O)O

InChI

InChI=1S/C10H14N2O3/c1-7-6-9(10(13)14)11-12(7)8-2-4-15-5-3-8/h6,8H,2-5H2,1H3,(H,13,14)

InChIKey

ZDMNYXSRCCBRHA-UHFFFAOYSA-N

Compound name

5-methyl-1-(oxan-4-yl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.10045 Da
Monoisotopic Mass: 0.8
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]+	211.107726	145.7
[M+Na]+	233.089668	152.2
[M-H]-	209.093174	148.8
[M+NH4]+	228.134273	161.3
[M+K]+	249.063608	151.4
[M+H-H2O]+	193.097710	138.2
[M+HCOO]-	255.098651	162.6
[M+CH3COO]-	269.114301	182.3
[M+Na-2H]-	231.075116	147.9
[M]+	210.09990142	143.4
[M]-	210.10099858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.