CID 14919492

Tert-butyl 2-cyano-2-methylacetate

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

CC(C#N)C(=O)OC(C)(C)C

InChI

InChI=1S/C8H13NO2/c1-6(5-9)7(10)11-8(2,3)4/h6H,1-4H3

InChIKey

BCZMTZSKYRBPRC-UHFFFAOYSA-N

Compound name

tert-butyl 2-cyanopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 155.09464 Da
Monoisotopic Mass: 1.6
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]+	156.10192	135.1
[M+Na]+	178.08386	143.7
[M-H]-	154.08736	136.3
[M+NH4]+	173.12846	154.4
[M+K]+	194.05780	144.4
[M+H-H2O]+	138.09190	124.5
[M+HCOO]-	200.09284	152.4
[M+CH3COO]-	214.10849	190.7
[M+Na-2H]-	176.06931	139.3
[M]+	155.09409	132.3
[M]-	155.09519	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe