CID 2747169

376387-68-7

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

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

InChI

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

InChIKey

FCFGJNOOQYQMKY-UHFFFAOYSA-N

Compound name

1-tert-butyl-5-methylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 66
Patents: 182.10553 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]+	183.11281	140.6
[M+Na]+	205.09475	150.7
[M+NH4]+	200.13935	146.7
[M+K]+	221.06869	149.2
[M-H]-	181.09825	138.8
[M+Na-2H]-	203.08020	144.0
[M]+	182.10498	141.3
[M]-	182.10608	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe