CID 3018659

2,4,6-tribromophenyl propionate

Structural Information

Molecular Formula

C₉H₇Br₃O₂

SMILES

CCC(=O)OC1=C(C=C(C=C1Br)Br)Br

InChI

InChI=1S/C9H7Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h3-4H,2H2,1H3

InChIKey

AYPLUWLTDGVVIR-UHFFFAOYSA-N

Compound name

(2,4,6-tribromophenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 383.79962 Da
Monoisotopic Mass: 4.2
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]+	384.806896	143.0
[M+Na]+	406.788838	151.3
[M-H]-	382.792344	148.7
[M+NH4]+	401.833443	157.5
[M+K]+	422.762778	136.3
[M+H-H2O]+	366.796880	157.7
[M+HCOO]-	428.797821	153.2
[M+CH3COO]-	442.813471	222.7
[M+Na-2H]-	404.774286	147.6
[M]+	383.79907142	184.9
[M]-	383.80016858	184.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe