CID 12867946

Methyl 2-cyano-3,3-dimethylbutanoate

Structural Information

Molecular Formula

C₈H₁₃NO₂

SMILES

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

InChI

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

InChIKey

SIMQTPPVYXTRKD-UHFFFAOYSA-N

Compound name

methyl 2-cyano-3,3-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 155.09464 Da
Monoisotopic Mass: 1.8
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	133.7
[M+Na]+	178.08386	142.5
[M+NH4]+	173.12846	137.2
[M+K]+	194.05780	136.1
[M-H]-	154.08736	124.9
[M+Na-2H]-	176.06931	134.3
[M]+	155.09409	131.4
[M]-	155.09519	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe