CID 10802195

100125-95-9

Structural Information

Molecular Formula

C₁₁H₁₃BrO₃

SMILES

COC(=O)CC1=CC=C(C=C1)OCCBr

InChI

InChI=1S/C11H13BrO3/c1-14-11(13)8-9-2-4-10(5-3-9)15-7-6-12/h2-5H,6-8H2,1H3

InChIKey

NCEPIIRKXIJJJM-UHFFFAOYSA-N

Compound name

methyl 2-[4-(2-bromoethoxy)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 272.00482 Da
Monoisotopic Mass: 2.4
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]+	273.01210	150.8
[M+Na]+	294.99404	153.6
[M+NH4]+	290.03864	154.9
[M+K]+	310.96798	153.5
[M-H]-	270.99754	150.7
[M+Na-2H]-	292.97949	153.6
[M]+	272.00427	149.9
[M]-	272.00537	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe