CID 3059743

77143-72-7

Structural Information

Molecular Formula
C17H13BrO4
SMILES
CC(C1=CC2=C(C=C1)OC(=O)C2C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C17H13BrO4/c1-9(16(19)20)11-4-7-14-13(8-11)15(17(21)22-14)10-2-5-12(18)6-3-10/h2-9,15H,1H3,(H,19,20)
InChIKey
PBZRXUVCWYIJPW-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-2-oxo-3H-1-benzofuran-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.99973 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00701 177.5
[M+Na]+ 382.98895 188.3
[M-H]- 358.99245 187.2
[M+NH4]+ 378.03355 194.7
[M+K]+ 398.96289 178.1
[M+H-H2O]+ 342.99699 177.3
[M+HCOO]- 404.99793 194.2
[M+CH3COO]- 419.01358 208.4
[M+Na-2H]- 380.97440 179.2
[M]+ 359.99918 197.5
[M]- 360.00028 197.5
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.