CID 17257

Heptyl acrylate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCCCOC(=O)C=C

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-8-9-12-10(11)4-2/h4H,2-3,5-9H2,1H3

InChIKey

SCFQUKBBGYTJNC-UHFFFAOYSA-N

Compound name

heptyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 12769
Patents: 170.13068 Da
Monoisotopic Mass: 4.0
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]+	171.13796	140.7
[M+Na]+	193.11990	146.7
[M-H]-	169.12340	140.5
[M+NH4]+	188.16450	161.3
[M+K]+	209.09384	145.7
[M+H-H2O]+	153.12794	135.7
[M+HCOO]-	215.12888	163.1
[M+CH3COO]-	229.14453	181.6
[M+Na-2H]-	191.10535	144.5
[M]+	170.13013	144.3
[M]-	170.13123	144.3

Literature stripe

literature stripe

Patent stripe

patents stripe