CID 263159

Allyl 3-butenoate

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C=CCC(=O)OCC=C

InChI

InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-4H,1-2,5-6H2

InChIKey

AAKKKMOPCAFJCX-UHFFFAOYSA-N

Compound name

prop-2-enyl but-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 534
Patents: 126.06808 Da
Monoisotopic Mass: 1.5
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]+	127.075356	124.9
[M+Na]+	149.057298	132.5
[M-H]-	125.060804	125.3
[M+NH4]+	144.101903	147.2
[M+K]+	165.031238	131.7
[M+H-H2O]+	109.065340	120.6
[M+HCOO]-	171.066281	148.6
[M+CH3COO]-	185.081931	171.6
[M+Na-2H]-	147.042746	130.5
[M]+	126.06753142	126.7
[M]-	126.06862858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe