CID 15168495

13737-37-6

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂

SMILES

COC(=O)CC1=CC=CC=C1CBr

InChI

InChI=1S/C10H11BrO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h2-5H,6-7H2,1H3

InChIKey

BRAHRRYCGOLXPW-UHFFFAOYSA-N

Compound name

methyl 2-[2-(bromomethyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 241.99425 Da
Monoisotopic Mass: 2.3
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]+	243.00153	144.3
[M+Na]+	264.98347	155.3
[M-H]-	240.98697	150.6
[M+NH4]+	260.02807	165.6
[M+K]+	280.95741	145.0
[M+H-H2O]+	224.99151	144.4
[M+HCOO]-	286.99245	165.6
[M+CH3COO]-	301.00810	188.9
[M+Na-2H]-	262.96892	151.0
[M]+	241.99370	164.8
[M]-	241.99480	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe