CID 137806

3042-81-7

Structural Information

Molecular Formula

SMILES

COC(=O)C(C1=CC=CC=C1)Br

InChI

InChI=1S/C9H9BrO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3

InChIKey

NHFBYYMNJUMVOT-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1399
Patents: 227.97859 Da
Monoisotopic Mass: 2.6
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]+	228.98587	141.0
[M+Na]+	250.96781	151.3
[M-H]-	226.97131	147.2
[M+NH4]+	246.01241	162.4
[M+K]+	266.94175	141.6
[M+H-H2O]+	210.97585	141.1
[M+HCOO]-	272.97679	161.7
[M+CH3COO]-	286.99244	185.9
[M+Na-2H]-	248.95326	147.6
[M]+	227.97804	160.2
[M]-	227.97914	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe