CID 2757151

294881-10-0

Structural Information

Molecular Formula
C10H9BrO3
SMILES
COC(=O)CC(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C10H9BrO3/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3
InChIKey
ARQSZPQWKHRYTH-UHFFFAOYSA-N
Compound name
methyl 3-(3-bromophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.97351 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 145.6
[M+Na]+ 278.962728 156.5
[M-H]- 254.966234 151.9
[M+NH4]+ 274.007333 166.1
[M+K]+ 294.936668 146.5
[M+H-H2O]+ 238.970770 145.5
[M+HCOO]- 300.971711 166.3
[M+CH3COO]- 314.987361 190.8
[M+Na-2H]- 276.948176 151.1
[M]+ 255.97296142 166.2
[M]- 255.97405858 166.2
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