CID 3057757

Brn 5576440

Structural Information

Molecular Formula
C16H13BrO4
SMILES
CC(C(=O)O)OC1=CC=CC(=C1)C(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H13BrO4/c1-10(16(19)20)21-14-4-2-3-12(9-14)15(18)11-5-7-13(17)8-6-11/h2-10H,1H3,(H,19,20)
InChIKey
LJAZSQIMQZGOLA-UHFFFAOYSA-N
Compound name
2-[3-(4-bromobenzoyl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.99973 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.00701 170.1
[M+Na]+ 370.98895 179.0
[M-H]- 346.99245 177.7
[M+NH4]+ 366.03355 185.7
[M+K]+ 386.96289 168.3
[M+H-H2O]+ 330.99699 168.6
[M+HCOO]- 392.99793 187.8
[M+CH3COO]- 407.01358 205.9
[M+Na-2H]- 368.97440 172.5
[M]+ 347.99918 189.6
[M]- 348.00028 189.6
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.