CID 22686015

3-(4-(4-bromophenoxy)phenyl)propanoic acid

Structural Information

Molecular Formula
C15H13BrO3
SMILES
C1=CC(=CC=C1CCC(=O)O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H13BrO3/c16-12-4-8-14(9-5-12)19-13-6-1-11(2-7-13)3-10-15(17)18/h1-2,4-9H,3,10H2,(H,17,18)
InChIKey
SXLMWFLXPKZOOQ-UHFFFAOYSA-N
Compound name
3-[4-(4-bromophenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.00482 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.01210 164.2
[M+Na]+ 342.99404 174.1
[M-H]- 318.99754 172.0
[M+NH4]+ 338.03864 181.4
[M+K]+ 358.96798 162.5
[M+H-H2O]+ 303.00208 163.1
[M+HCOO]- 365.00302 183.9
[M+CH3COO]- 379.01867 200.1
[M+Na-2H]- 340.97949 169.4
[M]+ 320.00427 183.9
[M]- 320.00537 183.9
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.