CID 51854

P-bromophenacyl phenoxyacetate

Structural Information

Molecular Formula
C16H13BrO4
SMILES
C1=CC=C(C=C1)OCC(=O)OCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H13BrO4/c17-13-8-6-12(7-9-13)15(18)10-21-16(19)11-20-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKey
ZWQQVIQRTFKJHI-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] 2-phenoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.99973 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00701 170.4
[M+Na]+ 370.98895 179.3
[M-H]- 346.99245 179.0
[M+NH4]+ 366.03355 186.6
[M+K]+ 386.96289 168.9
[M+H-H2O]+ 330.99699 168.6
[M+HCOO]- 392.99793 190.6
[M+CH3COO]- 407.01358 205.5
[M+Na-2H]- 368.97440 175.0
[M]+ 347.99918 191.7
[M]- 348.00028 191.7
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

No patent data available for this compound.