CID 6484132

956397-13-0

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CCN1C(=CC(=N1)C(C)C)C(=O)O

InChI

InChI=1S/C9H14N2O2/c1-4-11-8(9(12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3,(H,12,13)

InChIKey

UXYCNMJKQFUIAB-UHFFFAOYSA-N

Compound name

2-ethyl-5-propan-2-ylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 182.10553 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]+	183.11281	140.9
[M+Na]+	205.09475	150.9
[M+NH4]+	200.13935	147.1
[M+K]+	221.06869	149.0
[M-H]-	181.09825	139.5
[M+Na-2H]-	203.08020	143.9
[M]+	182.10498	141.6
[M]-	182.10608	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe