CID 101059

Pentabromobenzyl acrylate

Structural Information

Molecular Formula

C₁₀H₅Br₅O₂

SMILES

C=CC(=O)OCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br

InChI

InChI=1S/C10H5Br5O2/c1-2-5(16)17-3-4-6(11)8(13)10(15)9(14)7(4)12/h2H,1,3H2

InChIKey

GRKDVZMVHOLESV-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentabromophenyl)methyl prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4796
Patents: 551.62067 Da
Monoisotopic Mass: 5.7
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]+	552.62795	167.1
[M+Na]+	574.60989	174.3
[M-H]-	550.61339	170.6
[M+NH4]+	569.65449	174.2
[M+K]+	590.58383	162.7
[M+H-H2O]+	534.61793	184.1
[M+HCOO]-	596.61887	170.4
[M+CH3COO]-	610.63452	246.8
[M+Na-2H]-	572.59534	166.7
[M]+	551.62012	197.7
[M]-	551.62122	197.7

Literature stripe

literature stripe

Patent stripe

patents stripe