CID 562189

Methyl 4-(benzyloxy)butanoate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

COC(=O)CCCOCC1=CC=CC=C1

InChI

InChI=1S/C12H16O3/c1-14-12(13)8-5-9-15-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3

InChIKey

HYPAAZHXIYWJBO-UHFFFAOYSA-N

Compound name

methyl 4-phenylmethoxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 208.10994 Da
Monoisotopic Mass: 1.8
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]+	209.11722	146.8
[M+Na]+	231.09916	158.5
[M+NH4]+	226.14376	154.5
[M+K]+	247.07310	152.0
[M-H]-	207.10266	148.2
[M+Na-2H]-	229.08461	153.0
[M]+	208.10939	148.7
[M]-	208.11049	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe