CID 7819

Isobutyl acrylate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC(C)COC(=O)C=C

InChI

InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3

InChIKey

CFVWNXQPGQOHRJ-UHFFFAOYSA-N

Compound name

2-methylpropyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 113188
Patents: 128.08372 Da
Monoisotopic Mass: 2.2
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	126.7
[M+Na]+	151.07294	133.8
[M-H]-	127.07644	127.2
[M+NH4]+	146.11754	149.0
[M+K]+	167.04688	134.1
[M+H-H2O]+	111.08098	122.5
[M+HCOO]-	173.08192	149.2
[M+CH3COO]-	187.09757	173.3
[M+Na-2H]-	149.05839	131.0
[M]+	128.08317	128.6
[M]-	128.08427	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe