CID 602067

1-bromo-2-ethynylbenzene

Structural Information

Molecular Formula
C8H5Br
SMILES
C#CC1=CC=CC=C1Br
InChI
InChI=1S/C8H5Br/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
InChIKey
RVDOYUFNRDGYGU-UHFFFAOYSA-N
Compound name
1-bromo-2-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

358
Patents

179.95746 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.96474 126.6
[M+Na]+ 202.94668 141.3
[M-H]- 178.95018 130.7
[M+NH4]+ 197.99128 147.9
[M+K]+ 218.92062 129.1
[M+H-H2O]+ 162.95472 121.6
[M+HCOO]- 224.95566 145.8
[M+CH3COO]- 238.97131 187.2
[M+Na-2H]- 200.93213 134.8
[M]+ 179.95691 137.7
[M]- 179.95801 137.7
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