CID 77314

Methyl 3-butenoate

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

COC(=O)CC=C

InChI

InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3

InChIKey

GITITJADGZYSRL-UHFFFAOYSA-N

Compound name

methyl but-3-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 2480
Patents: 100.05243 Da
Monoisotopic Mass: 0.9
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]+	101.05971	117.2
[M+Na]+	123.04165	125.3
[M-H]-	99.045154	117.9
[M+NH4]+	118.08625	140.6
[M+K]+	139.01559	125.7
[M+H-H2O]+	83.049690	113.2
[M+HCOO]-	145.05063	141.3
[M+CH3COO]-	159.06628	166.4
[M+Na-2H]-	121.02710	123.8
[M]+	100.05188	118.9
[M]-	100.05298	118.9

Literature stripe

literature stripe

Patent stripe

patents stripe