CID 89827580

98993-86-3

Structural Information

Molecular Formula
C10H7BrO
SMILES
C#CC1=CC=C(C=C1)C(=O)CBr
InChI
InChI=1S/C10H7BrO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h1,3-6H,7H2
InChIKey
IIJJUVGZDAIHOW-UHFFFAOYSA-N
Compound name
2-bromo-1-(4-ethynylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

221.96803 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.97531 138.1
[M+Na]+ 244.95725 152.0
[M-H]- 220.96075 141.9
[M+NH4]+ 240.00185 157.7
[M+K]+ 260.93119 139.6
[M+H-H2O]+ 204.96529 132.6
[M+HCOO]- 266.96623 156.2
[M+CH3COO]- 280.98188 193.7
[M+Na-2H]- 242.94270 144.1
[M]+ 221.96748 149.9
[M]- 221.96858 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe