CID 59502935

Methyl 3-cyano-3,3-dimethylpropanoate

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

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

InChI

InChI=1S/C7H11NO2/c1-7(2,5-8)4-6(9)10-3/h4H2,1-3H3

InChIKey

YLMVBVOUQGVTGX-UHFFFAOYSA-N

Compound name

methyl 3-cyano-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 141.07898 Da
Monoisotopic Mass: 0.7
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]+	142.08626	130.1
[M+Na]+	164.06820	139.2
[M-H]-	140.07170	131.3
[M+NH4]+	159.11280	149.9
[M+K]+	180.04214	139.7
[M+H-H2O]+	124.07624	119.5
[M+HCOO]-	186.07718	148.6
[M+CH3COO]-	200.09283	187.8
[M+Na-2H]-	162.05365	135.9
[M]+	141.07843	127.6
[M]-	141.07953	127.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe