CID 86095

2-butenoic acid, heptyl ester

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCCOC(=O)C=CC

InChI

InChI=1S/C11H20O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h4,9H,3,5-8,10H2,1-2H3

InChIKey

DOBPEHKISOHXTE-UHFFFAOYSA-N

Compound name

heptyl but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 345
Patents: 184.14633 Da
Monoisotopic Mass: 3.8
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]+	185.153606	145.5
[M+Na]+	207.135548	151.3
[M-H]-	183.139054	145.2
[M+NH4]+	202.180153	165.7
[M+K]+	223.109488	150.0
[M+H-H2O]+	167.143590	140.4
[M+HCOO]-	229.144531	167.7
[M+CH3COO]-	243.160181	184.0
[M+Na-2H]-	205.120996	148.8
[M]+	184.14578142	149.5
[M]-	184.14687858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe