CID 116489072

4-bromo-2-chloro-1-ethynylbenzene

Structural Information

Molecular Formula
C8H4BrCl
SMILES
C#CC1=C(C=C(C=C1)Br)Cl
InChI
InChI=1S/C8H4BrCl/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H
InChIKey
IDIMJJUCGARNHO-UHFFFAOYSA-N
Compound name
4-bromo-2-chloro-1-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.91849 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.925766 130.7
[M+Na]+ 236.907708 147.3
[M-H]- 212.911214 135.1
[M+NH4]+ 231.952313 152.0
[M+K]+ 252.881648 133.2
[M+H-H2O]+ 196.915750 126.7
[M+HCOO]- 258.916691 146.1
[M+CH3COO]- 272.932341 191.3
[M+Na-2H]- 234.893156 138.1
[M]+ 213.91794142 143.8
[M]- 213.91903858 143.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.