CID 118362

Benzyl tribromoacetate

Structural Information

Molecular Formula

C₉H₇Br₃O₂

SMILES

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

InChI

InChI=1S/C9H7Br3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

JYMUNLHUZAPKLC-UHFFFAOYSA-N

Compound name

benzyl 2,2,2-tribromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 383.79962 Da
Monoisotopic Mass: 4.3
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]+	384.806896	150.5
[M+Na]+	406.788838	157.7
[M-H]-	382.792344	155.8
[M+NH4]+	401.833443	164.6
[M+K]+	422.762778	142.8
[M+H-H2O]+	366.796880	165.4
[M+HCOO]-	428.797821	159.8
[M+CH3COO]-	442.813471	220.7
[M+Na-2H]-	404.774286	155.9
[M]+	383.79907142	191.5
[M]-	383.80016858	191.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe