CID 11053234

1,5-pentanedioic acid monobenzyl ester

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

C1=CC=C(C=C1)COC(=O)CCCC(=O)O

InChI

InChI=1S/C12H14O4/c13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)

InChIKey

WRSDJJXJDSEUSQ-UHFFFAOYSA-N

Compound name

5-oxo-5-phenylmethoxypentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 799
Patents: 222.0892 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]+	223.09648	149.5
[M+Na]+	245.07842	159.8
[M+NH4]+	240.12302	155.8
[M+K]+	261.05236	154.9
[M-H]-	221.08192	149.3
[M+Na-2H]-	243.06387	154.1
[M]+	222.08865	150.6
[M]-	222.08975	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe