CID 19619898

1-butyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CCCCN1C(=CC=N1)C(=O)O

InChI

InChI=1S/C8H12N2O2/c1-2-3-6-10-7(8(11)12)4-5-9-10/h4-5H,2-3,6H2,1H3,(H,11,12)

InChIKey

GPCNIDIHJOJQFF-UHFFFAOYSA-N

Compound name

2-butylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 168.08987 Da
Monoisotopic Mass: 1.3
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	135.8
[M+Na]+	191.07909	144.0
[M-H]-	167.08259	135.6
[M+NH4]+	186.12369	154.9
[M+K]+	207.05303	142.5
[M+H-H2O]+	151.08713	129.0
[M+HCOO]-	213.08807	157.0
[M+CH3COO]-	227.10372	176.2
[M+Na-2H]-	189.06454	139.7
[M]+	168.08932	137.1
[M]-	168.09042	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe