CID 53834489

Tert-butyl 2-cyano-2,2-dimethylacetate

Structural Information

Molecular Formula

C₉H₁₅NO₂

SMILES

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

InChI

InChI=1S/C9H15NO2/c1-8(2,3)12-7(11)9(4,5)6-10/h1-5H3

InChIKey

GESJVZLQSJGIES-UHFFFAOYSA-N

Compound name

tert-butyl 2-cyano-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 169.11028 Da
Monoisotopic Mass: 1.9
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]+	170.11756	140.6
[M+Na]+	192.09950	149.3
[M-H]-	168.10300	141.9
[M+NH4]+	187.14410	159.5
[M+K]+	208.07344	149.9
[M+H-H2O]+	152.10754	130.4
[M+HCOO]-	214.10848	157.1
[M+CH3COO]-	228.12413	193.0
[M+Na-2H]-	190.08495	146.0
[M]+	169.10973	138.2
[M]-	169.11083	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe