CID 23158663

677775-74-5

Structural Information

Molecular Formula

C₁₁H₁₃BrO₃

SMILES

COC1=C(C=C(C=C1)CBr)CC(=O)OC

InChI

InChI=1S/C11H13BrO3/c1-14-10-4-3-8(7-12)5-9(10)6-11(13)15-2/h3-5H,6-7H2,1-2H3

InChIKey

KAEXEIMHXUYZOS-UHFFFAOYSA-N

Compound name

methyl 2-[5-(bromomethyl)-2-methoxyphenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 272.00482 Da
Monoisotopic Mass: 2.2
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	150.7
[M+Na]+	294.99404	162.0
[M-H]-	270.99754	157.1
[M+NH4]+	290.03864	171.0
[M+K]+	310.96798	152.0
[M+H-H2O]+	255.00208	150.4
[M+HCOO]-	317.00302	171.9
[M+CH3COO]-	331.01867	194.7
[M+Na-2H]-	292.97949	156.2
[M]+	272.00427	173.2
[M]-	272.00537	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe