CID 45382264

1093193-29-3

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C10H12N2O2/c1-5-8-6-11-12(7-8)9(13)14-10(2,3)4/h1,6-7H,2-4H3

InChIKey

CJMALPDNJCWQAQ-UHFFFAOYSA-N

Compound name

tert-butyl 4-ethynylpyrazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 192.08987 Da
Monoisotopic Mass: 1.7
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]+	193.09715	141.3
[M+Na]+	215.07909	151.5
[M+NH4]+	210.12369	144.2
[M+K]+	231.05303	146.1
[M-H]-	191.08259	132.1
[M+Na-2H]-	213.06454	142.7
[M]+	192.08932	139.2
[M]-	192.09042	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe