CID 23136

Bromohydroxyacetone benzoate

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1=CC=C(C=C1)C(=O)OCC(=O)CBr
InChI
InChI=1S/C10H9BrO3/c11-6-9(12)7-14-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
NAPYNMHLUBOHQI-UHFFFAOYSA-N
Compound name
(3-bromo-2-oxopropyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

255.97351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 146.7
[M+Na]+ 278.96273 156.7
[M-H]- 254.96623 152.6
[M+NH4]+ 274.00733 166.8
[M+K]+ 294.93667 146.7
[M+H-H2O]+ 238.97077 146.4
[M+HCOO]- 300.97171 167.4
[M+CH3COO]- 314.98736 189.7
[M+Na-2H]- 276.94818 152.8
[M]+ 255.97296 166.9
[M]- 255.97406 166.9
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