CID 12527808

1-bromo-4-(bromoethynyl)benzene

Structural Information

Molecular Formula
C8H4Br2
SMILES
C1=CC(=CC=C1C#CBr)Br
InChI
InChI=1S/C8H4Br2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKey
QRFLWWBDRWVAAF-UHFFFAOYSA-N
Compound name
1-bromo-4-(2-bromoethynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

257.86798 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.87526 123.8
[M+Na]+ 280.85720 137.6
[M-H]- 256.86070 127.5
[M+NH4]+ 275.90180 142.3
[M+K]+ 296.83114 121.3
[M+H-H2O]+ 240.86524 127.1
[M+HCOO]- 302.86618 140.5
[M+CH3COO]- 316.88183 203.3
[M+Na-2H]- 278.84265 132.2
[M]+ 257.86743 149.8
[M]- 257.86853 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe