CID 71758111

Tert-butyl 3-cyano-3-methylpropanoate

Structural Information

Molecular Formula

C₉H₁₅NO₂

SMILES

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

InChI

InChI=1S/C9H15NO2/c1-7(6-10)5-8(11)12-9(2,3)4/h7H,5H2,1-4H3

InChIKey

TYJGJGPXDWBTFW-UHFFFAOYSA-N

Compound name

tert-butyl 3-cyanobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 169.11028 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]+	170.11756	139.2
[M+Na]+	192.09950	147.4
[M-H]-	168.10300	140.2
[M+NH4]+	187.14410	158.0
[M+K]+	208.07344	147.8
[M+H-H2O]+	152.10754	128.4
[M+HCOO]-	214.10848	156.2
[M+CH3COO]-	228.12413	193.4
[M+Na-2H]-	190.08495	142.9
[M]+	169.10973	136.7
[M]-	169.11083	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe