CID 14919765

1,3-dimethyl 2-(benzyloxy)propanedioate

Structural Information

Molecular Formula

C₁₂H₁₄O₅

SMILES

COC(=O)C(C(=O)OC)OCC1=CC=CC=C1

InChI

InChI=1S/C12H14O5/c1-15-11(13)10(12(14)16-2)17-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3

InChIKey

HZSPSPQZRIPFCH-UHFFFAOYSA-N

Compound name

dimethyl 2-phenylmethoxypropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 238.08412 Da
Monoisotopic Mass: 1.6
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]+	239.091396	151.4
[M+Na]+	261.073338	157.2
[M-H]-	237.076844	154.7
[M+NH4]+	256.117943	168.6
[M+K]+	277.047278	157.6
[M+H-H2O]+	221.081380	144.7
[M+HCOO]-	283.082321	173.5
[M+CH3COO]-	297.097971	190.0
[M+Na-2H]-	259.058786	154.4
[M]+	238.08357142	156.2
[M]-	238.08466858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe