CID 75873

Nonyl acrylate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCCCCCOC(=O)C=C

InChI

InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-14-12(13)4-2/h4H,2-3,5-11H2,1H3

InChIKey

MDYPDLBFDATSCF-UHFFFAOYSA-N

Compound name

nonyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 19242
Patents: 198.16199 Da
Monoisotopic Mass: 4.5
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]+	199.169266	150.0
[M+Na]+	221.151208	155.2
[M-H]-	197.154714	149.4
[M+NH4]+	216.195813	169.5
[M+K]+	237.125148	153.6
[M+H-H2O]+	181.159250	144.5
[M+HCOO]-	243.160191	171.8
[M+CH3COO]-	257.175841	187.7
[M+Na-2H]-	219.136656	152.7
[M]+	198.16144142	154.4
[M]-	198.16253858	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe