CID 43145812

5-cyclopropyl-1-(2-methylpropyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

CC(C)CN1C(=C(C=N1)C(=O)O)C2CC2

InChI

InChI=1S/C11H16N2O2/c1-7(2)6-13-10(8-3-4-8)9(5-12-13)11(14)15/h5,7-8H,3-4,6H2,1-2H3,(H,14,15)

InChIKey

VFNMMVCYCODIGI-UHFFFAOYSA-N

Compound name

5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 208.12119 Da
Monoisotopic Mass: 1.6
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]+	209.128466	149.6
[M+Na]+	231.110408	159.1
[M-H]-	207.113914	153.5
[M+NH4]+	226.155013	162.4
[M+K]+	247.084348	155.1
[M+H-H2O]+	191.118450	142.4
[M+HCOO]-	253.119391	169.2
[M+CH3COO]-	267.135041	188.9
[M+Na-2H]-	229.095856	150.4
[M]+	208.12064142	152.8
[M]-	208.12173858	152.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.