CID 29626

Isoamyl 2-cyanoacrylate

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

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

InChI

InChI=1S/C9H13NO2/c1-7(2)4-5-12-9(11)8(3)6-10/h7H,3-5H2,1-2H3

InChIKey

GASDVTHQNCFANM-UHFFFAOYSA-N

Compound name

3-methylbutyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 251
Patents: 167.09464 Da
Monoisotopic Mass: 2.3
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]+	168.10192	137.2
[M+Na]+	190.08386	145.1
[M-H]-	166.08736	137.9
[M+NH4]+	185.12846	155.7
[M+K]+	206.05780	144.8
[M+H-H2O]+	150.09190	125.9
[M+HCOO]-	212.09284	154.9
[M+CH3COO]-	226.10849	193.7
[M+Na-2H]-	188.06931	139.3
[M]+	167.09409	134.0
[M]-	167.09519	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe