CID 57009686

Phenyl 3-methoxypropanoate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

COCCC(=O)OC1=CC=CC=C1

InChI

InChI=1S/C10H12O3/c1-12-8-7-10(11)13-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3

InChIKey

XWEXXGPXAISQHI-UHFFFAOYSA-N

Compound name

phenyl 3-methoxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 180.07864 Da
Monoisotopic Mass: 1.5
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]+	181.085916	137.3
[M+Na]+	203.067858	144.3
[M-H]-	179.071364	140.8
[M+NH4]+	198.112463	157.2
[M+K]+	219.041798	143.7
[M+H-H2O]+	163.075900	131.2
[M+HCOO]-	225.076841	161.5
[M+CH3COO]-	239.092491	179.7
[M+Na-2H]-	201.053306	143.8
[M]+	180.07809142	140.5
[M]-	180.07918858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe