CID 245987

2-(benzyloxy)propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

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

InChIKey

XWAVPOFYNPXXEL-UHFFFAOYSA-N

Compound name

2-phenylmethoxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 832
Patents: 180.07864 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]+	181.085916	138.0
[M+Na]+	203.067858	144.2
[M-H]-	179.071364	140.1
[M+NH4]+	198.112463	157.0
[M+K]+	219.041798	143.1
[M+H-H2O]+	163.075900	132.2
[M+HCOO]-	225.076841	159.6
[M+CH3COO]-	239.092491	178.6
[M+Na-2H]-	201.053306	142.7
[M]+	180.07809142	138.7
[M]-	180.07918858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe