CID 23166

Heptyl 2-cyanoacrylate

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

CCCCCCCOC(=O)C(=C)C#N

InChI

InChI=1S/C11H17NO2/c1-3-4-5-6-7-8-14-11(13)10(2)9-12/h2-8H2,1H3

InChIKey

WVXQYJXDTJWWEA-UHFFFAOYSA-N

Compound name

heptyl 2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 313
Patents: 195.12593 Da
Monoisotopic Mass: 3.5
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]+	196.133206	144.2
[M+Na]+	218.115148	151.6
[M-H]-	194.118654	144.5
[M+NH4]+	213.159753	161.8
[M+K]+	234.089088	150.4
[M+H-H2O]+	178.123190	132.4
[M+HCOO]-	240.124131	162.2
[M+CH3COO]-	254.139781	198.3
[M+Na-2H]-	216.100596	146.5
[M]+	195.12538142	142.3
[M]-	195.12647858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe