CID 199006

3611-63-0

Structural Information

Molecular Formula
C19H15BrO5
SMILES
C1=CC=C2C(=C1)C=C(O2)C(C3=CC=C(C=C3)Br)OC(=O)CCC(=O)O
InChI
InChI=1S/C19H15BrO5/c20-14-7-5-12(6-8-14)19(25-18(23)10-9-17(21)22)16-11-13-3-1-2-4-15(13)24-16/h1-8,11,19H,9-10H2,(H,21,22)
InChIKey
BNKWVICCWVVMCA-UHFFFAOYSA-N
Compound name
4-[1-benzofuran-2-yl-(4-bromophenyl)methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.01028 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.01756 188.3
[M+Na]+ 424.99950 197.8
[M-H]- 401.00300 197.7
[M+NH4]+ 420.04410 203.3
[M+K]+ 440.97344 188.3
[M+H-H2O]+ 385.00754 187.2
[M+HCOO]- 447.00848 206.2
[M+CH3COO]- 461.02413 213.2
[M+Na-2H]- 422.98495 190.9
[M]+ 402.00973 211.4
[M]- 402.01083 211.4
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.