CID 12585838

7515-41-5

Structural Information

Molecular Formula

C₁₀H₁₁Br

SMILES

C1=CC=C(C=C1)/C=C/CCBr

InChI

InChI=1S/C10H11Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8H,5,9H2/b8-4+

InChIKey

YENIUOKSTSIUOR-XBXARRHUSA-N

Compound name

[(E)-4-bromobut-1-enyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 210.00441 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]+	211.01169	138.5
[M+Na]+	232.99363	149.2
[M-H]-	208.99713	144.4
[M+NH4]+	228.03823	160.9
[M+K]+	248.96757	137.6
[M+H-H2O]+	193.00167	139.0
[M+HCOO]-	255.00261	160.4
[M+CH3COO]-	269.01826	183.6
[M+Na-2H]-	230.97908	147.2
[M]+	210.00386	156.6
[M]-	210.00496	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe