CID 4079722

1-bromo-2-(but-3-yn-1-yl)benzene

Structural Information

Molecular Formula
C10H9Br
SMILES
C#CCCC1=CC=CC=C1Br
InChI
InChI=1S/C10H9Br/c1-2-3-6-9-7-4-5-8-10(9)11/h1,4-5,7-8H,3,6H2
InChIKey
FHUCUZDWVZKJKI-UHFFFAOYSA-N
Compound name
1-bromo-2-but-3-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.98875 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.99603 134.7
[M+Na]+ 230.97797 148.7
[M-H]- 206.98147 138.5
[M+NH4]+ 226.02257 155.1
[M+K]+ 246.95191 136.1
[M+H-H2O]+ 190.98601 129.4
[M+HCOO]- 252.98695 153.4
[M+CH3COO]- 267.00260 192.2
[M+Na-2H]- 228.96342 142.0
[M]+ 207.98820 146.5
[M]- 207.98930 146.5
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

No patent data available for this compound.