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]+ 214.92577 130.7
[M+Na]+ 236.90771 147.3
[M-H]- 212.91121 135.1
[M+NH4]+ 231.95231 152.0
[M+K]+ 252.88165 133.2
[M+H-H2O]+ 196.91575 126.7
[M+HCOO]- 258.91669 146.1
[M+CH3COO]- 272.93234 191.3
[M+Na-2H]- 234.89316 138.1
[M]+ 213.91794 143.8
[M]- 213.91904 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.