CID 542317

Methyl 4-methoxybutanoate

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

COCCCC(=O)OC

InChI

InChI=1S/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3

InChIKey

VHDGWXQBVWAMJA-UHFFFAOYSA-N

Compound name

methyl 4-methoxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 439
Patents: 132.07864 Da
Monoisotopic Mass: 0.6
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]+	133.08592	126.5
[M+Na]+	155.06786	133.9
[M-H]-	131.07136	127.0
[M+NH4]+	150.11246	148.7
[M+K]+	171.04180	135.0
[M+H-H2O]+	115.07590	122.0
[M+HCOO]-	177.07684	150.3
[M+CH3COO]-	191.09249	172.4
[M+Na-2H]-	153.05331	132.5
[M]+	132.07809	130.8
[M]-	132.07919	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe