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 172.4
[M+Na]+ 382.98895 175.7
[M+NH4]+ 378.03355 176.2
[M+K]+ 398.96289 177.9
[M-H]- 358.99245 174.6
[M+Na-2H]- 380.97440 173.8
[M]+ 359.99918 172.3
[M]- 360.00028 172.3
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.