CID 2757152

126629-81-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
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 145.6
[M+Na]+ 278.96273 156.5
[M-H]- 254.96623 151.9
[M+NH4]+ 274.00733 166.1
[M+K]+ 294.93667 146.5
[M+H-H2O]+ 238.97077 145.5
[M+HCOO]- 300.97171 166.3
[M+CH3COO]- 314.98736 190.8
[M+Na-2H]- 276.94818 151.1
[M]+ 255.97296 166.2
[M]- 255.97406 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

literature stripe

Patent stripe

patents stripe