CID 12941050

72224-25-0

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

C1C(O1)COC2=CC=C(C=C2)CC(=O)O

InChI

InChI=1S/C11H12O4/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H,12,13)

InChIKey

PAYGWDOCZMSKLL-UHFFFAOYSA-N

Compound name

2-[4-(oxiran-2-ylmethoxy)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 208.07356 Da
Monoisotopic Mass: 1.3
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]+	209.08084	141.9
[M+Na]+	231.06278	150.9
[M-H]-	207.06628	149.1
[M+NH4]+	226.10738	154.1
[M+K]+	247.03672	149.5
[M+H-H2O]+	191.07082	135.1
[M+HCOO]-	253.07176	163.9
[M+CH3COO]-	267.08741	185.8
[M+Na-2H]-	229.04823	148.3
[M]+	208.07301	147.4
[M]-	208.07411	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe