CID 8846

Butyl acrylate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCCCOC(=O)C=C

InChI

InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3

InChIKey

CQEYYJKEWSMYFG-UHFFFAOYSA-N

Compound name

butyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 295
References: 175348
Patents: 128.08372 Da
Monoisotopic Mass: 2.4
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]+	129.09100	126.6
[M+Na]+	151.07294	133.9
[M-H]-	127.07644	127.0
[M+NH4]+	146.11754	148.9
[M+K]+	167.04688	133.7
[M+H-H2O]+	111.08098	122.2
[M+HCOO]-	173.08192	150.1
[M+CH3COO]-	187.09757	172.5
[M+Na-2H]-	149.05839	132.1
[M]+	128.08317	129.1
[M]-	128.08427	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe