CID 62234

Benzyl dibromoacetate

Structural Information

Molecular Formula

C₉H₈Br₂O₂

SMILES

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

InChI

InChI=1S/C9H8Br2O2/c10-8(11)9(12)13-6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChIKey

QYFPTUAHIPBRJK-UHFFFAOYSA-N

Compound name

benzyl 2,2-dibromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 305.8891 Da
Monoisotopic Mass: 3.6
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]+	306.896376	144.6
[M+Na]+	328.878318	154.1
[M-H]-	304.881824	151.1
[M+NH4]+	323.922923	163.2
[M+K]+	344.852258	139.6
[M+H-H2O]+	288.886360	152.5
[M+HCOO]-	350.887301	160.1
[M+CH3COO]-	364.902951	203.1
[M+Na-2H]-	326.863766	150.9
[M]+	305.88855142	179.0
[M]-	305.88964858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe