CID 23138543

853803-43-7

Structural Information

Molecular Formula

C₉H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)11-5-4-7(6-12)10-11/h4-6H,1-3H3

InChIKey

UXVMKKALXJFBHZ-UHFFFAOYSA-N

Compound name

tert-butyl 3-formylpyrazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 196.0848 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]+	197.09208	142.8
[M+Na]+	219.07402	152.6
[M+NH4]+	214.11862	148.4
[M+K]+	235.04796	151.0
[M-H]-	195.07752	140.6
[M+Na-2H]-	217.05947	146.4
[M]+	196.08425	143.2
[M]-	196.08535	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe