CID 77126

Hexyl 2-cyanoacrylate

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CCCCCCOC(=O)C(=C)C#N

InChI

InChI=1S/C10H15NO2/c1-3-4-5-6-7-13-10(12)9(2)8-11/h2-7H2,1H3

InChIKey

XDZLHTBOHLGGCJ-UHFFFAOYSA-N

Compound name

hexyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 21
References: 1827
Patents: 181.11028 Da
Monoisotopic Mass: 3.0
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]+	182.117556	140.2
[M+Na]+	204.099498	147.9
[M-H]-	180.103004	140.7
[M+NH4]+	199.144103	158.3
[M+K]+	220.073438	147.0
[M+H-H2O]+	164.107540	128.6
[M+HCOO]-	226.108481	158.5
[M+CH3COO]-	240.124131	195.6
[M+Na-2H]-	202.084946	143.0
[M]+	181.10973142	138.0
[M]-	181.11082858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe