CID 19619900

1-isobutyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C8H12N2O2/c1-6(2)5-10-7(8(11)12)3-4-9-10/h3-4,6H,5H2,1-2H3,(H,11,12)

InChIKey

XTWDDHNVKGTPLR-UHFFFAOYSA-N

Compound name

2-(2-methylpropyl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 168.08987 Da
Monoisotopic Mass: 1.4
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]+	169.09715	136.7
[M+Na]+	191.07909	146.5
[M+NH4]+	186.12369	143.0
[M+K]+	207.05303	144.6
[M-H]-	167.08259	135.2
[M+Na-2H]-	189.06454	140.2
[M]+	168.08932	137.3
[M]-	168.09042	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe