CID 79139316

Tert-butyl 2-(1h-pyrazol-3-yl)acetate

Structural Information

Molecular Formula

C₉H₁₄N₂O₂

SMILES

CC(C)(C)OC(=O)CC1=CC=NN1

InChI

InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)6-7-4-5-10-11-7/h4-5H,6H2,1-3H3,(H,10,11)

InChIKey

CSWCANWQEWYHNN-UHFFFAOYSA-N

Compound name

tert-butyl 2-(1H-pyrazol-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 182.10553 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]+	183.11281	141.8
[M+Na]+	205.09475	149.3
[M-H]-	181.09825	141.5
[M+NH4]+	200.13935	160.3
[M+K]+	221.06869	147.9
[M+H-H2O]+	165.10279	135.4
[M+HCOO]-	227.10373	161.1
[M+CH3COO]-	241.11938	177.1
[M+Na-2H]-	203.08020	146.6
[M]+	182.10498	142.4
[M]-	182.10608	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe