CID 5230054

1007542-01-9

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CC1=C(C(=NN1C(C)C)C)C(=O)O

InChI

InChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)

InChIKey

YLPYLNUXWGDQAG-UHFFFAOYSA-N

Compound name

3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 182.10553 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]+	183.11281	140.8
[M+Na]+	205.09475	151.2
[M+NH4]+	200.13935	147.0
[M+K]+	221.06869	149.4
[M-H]-	181.09825	139.5
[M+Na-2H]-	203.08020	143.6
[M]+	182.10498	141.6
[M]-	182.10608	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe