CID 83387272

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

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

CC(C)(C)N1C(=CC=N1)C(=O)O

InChI

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

InChIKey

RTXVZAHZRXZHJJ-UHFFFAOYSA-N

Compound name

2-tert-butylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 168.08987 Da
Monoisotopic Mass: 1.0
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	136.3
[M+Na]+	191.07909	146.2
[M+NH4]+	186.12369	142.6
[M+K]+	207.05303	144.7
[M-H]-	167.08259	134.5
[M+Na-2H]-	189.06454	140.2
[M]+	168.08932	136.9
[M]-	168.09042	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe