CID 7019538

154561-38-3

Structural Information

Molecular Formula

C₁₂H₁₁BrO₃

SMILES

C1=CC=C(C=C1)C(=O)COC(=O)/C=C/CBr

InChI

InChI=1S/C12H11BrO3/c13-8-4-7-12(15)16-9-11(14)10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+

InChIKey

JARTYZWEUJDLPS-QPJJXVBHSA-N

Compound name

phenacyl (E)-4-bromobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 281.98917 Da
Monoisotopic Mass: 2.5
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]+	282.99645	154.5
[M+Na]+	304.97839	164.1
[M-H]-	280.98189	160.2
[M+NH4]+	300.02299	173.7
[M+K]+	320.95233	153.1
[M+H-H2O]+	264.98643	153.9
[M+HCOO]-	326.98737	174.8
[M+CH3COO]-	341.00302	193.9
[M+Na-2H]-	302.96384	159.6
[M]+	281.98862	174.7
[M]-	281.98972	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe