CID 117547335

1903644-15-4

Structural Information

Molecular Formula

C₁₁H₁₁BrO₃

SMILES

C1C(CO1)(CC(=O)O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C11H11BrO3/c12-9-3-1-8(2-4-9)11(5-10(13)14)6-15-7-11/h1-4H,5-7H2,(H,13,14)

InChIKey

MHSLMSMPBQFWOX-UHFFFAOYSA-N

Compound name

2-[3-(4-bromophenyl)oxetan-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 269.98917 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]+	270.99645	148.7
[M+Na]+	292.97839	147.8
[M+NH4]+	288.02299	150.8
[M+K]+	308.95233	148.9
[M-H]-	268.98189	148.2
[M+Na-2H]-	290.96384	150.9
[M]+	269.98862	146.4
[M]-	269.98972	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe