CID 25918

Isobutyl cyanoacetate

Structural Information

Molecular Formula

C₇H₁₁NO₂

SMILES

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

InChI

InChI=1S/C7H11NO2/c1-6(2)5-10-7(9)3-4-8/h6H,3,5H2,1-2H3

InChIKey

HRGQEKKNLHJZGZ-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 323
Patents: 141.07898 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]+	142.08626	128.4
[M+Na]+	164.06820	137.0
[M-H]-	140.07170	129.3
[M+NH4]+	159.11280	148.0
[M+K]+	180.04214	137.3
[M+H-H2O]+	124.07624	117.3
[M+HCOO]-	186.07718	147.4
[M+CH3COO]-	200.09283	188.3
[M+Na-2H]-	162.05365	132.7
[M]+	141.07843	125.8
[M]-	141.07953	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe