CID 71695409

3-methyl-1-(pentan-3-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂

SMILES

CCC(CC)N1C(=CC(=N1)C)C(=O)O

InChI

InChI=1S/C10H16N2O2/c1-4-8(5-2)12-9(10(13)14)6-7(3)11-12/h6,8H,4-5H2,1-3H3,(H,13,14)

InChIKey

VDMCXBCWNUWDEW-UHFFFAOYSA-N

Compound name

5-methyl-2-pentan-3-ylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.12119 Da
Monoisotopic Mass: 2.2
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]+	197.128466	144.6
[M+Na]+	219.110408	152.7
[M-H]-	195.113914	144.6
[M+NH4]+	214.155013	162.8
[M+K]+	235.084348	151.0
[M+H-H2O]+	179.118450	138.0
[M+HCOO]-	241.119391	164.1
[M+CH3COO]-	255.135041	184.3
[M+Na-2H]-	217.095856	145.6
[M]+	196.12064142	146.4
[M]-	196.12173858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.