CID 65573729

Dtxsid801302885

Structural Information

Molecular Formula
C9H5BrO
SMILES
C#CC(=O)C1=CC=CC=C1Br
InChI
InChI=1S/C9H5BrO/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6H
InChIKey
DUXBRRULYXJYOB-UHFFFAOYSA-N
Compound name
1-(2-bromophenyl)prop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

207.95238 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.95966 134.1
[M+Na]+ 230.94160 148.3
[M-H]- 206.94510 138.0
[M+NH4]+ 225.98620 154.1
[M+K]+ 246.91554 136.1
[M+H-H2O]+ 190.94964 128.7
[M+HCOO]- 252.95058 152.4
[M+CH3COO]- 266.96623 191.2
[M+Na-2H]- 228.92705 140.5
[M]+ 207.95183 145.5
[M]- 207.95293 145.5
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

patents stripe