CID 136737

(bromoethynyl)benzene

Structural Information

Molecular Formula
C8H5Br
SMILES
C1=CC=C(C=C1)C#CBr
InChI
InChI=1S/C8H5Br/c9-7-6-8-4-2-1-3-5-8/h1-5H
InChIKey
BPVHWNVBBDHIQU-UHFFFAOYSA-N
Compound name
2-bromoethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

428
Patents

179.95746 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.96474 127.7
[M+Na]+ 202.94668 141.7
[M-H]- 178.95018 131.4
[M+NH4]+ 197.99128 148.7
[M+K]+ 218.92062 129.5
[M+H-H2O]+ 162.95472 122.6
[M+HCOO]- 224.95566 146.9
[M+CH3COO]- 238.97131 185.7
[M+Na-2H]- 200.93213 136.4
[M]+ 179.95691 138.4
[M]- 179.95801 138.4
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