CID 3059737

Brn 4528248

Structural Information

Molecular Formula
C18H15BrO4
SMILES
CC(C1=CC2=C(C=C1)OC(=O)C2C3=CC=C(C=C3)Br)C(=O)OC
InChI
InChI=1S/C18H15BrO4/c1-10(17(20)22-2)12-5-8-15-14(9-12)16(18(21)23-15)11-3-6-13(19)7-4-11/h3-10,16H,1-2H3
InChIKey
QSYSBABXGKGGRV-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-bromophenyl)-2-oxo-3H-1-benzofuran-5-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.01538 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.022656 181.7
[M+Na]+ 397.004598 192.7
[M-H]- 373.008104 192.6
[M+NH4]+ 392.049203 199.2
[M+K]+ 412.978538 183.1
[M+H-H2O]+ 357.012640 181.3
[M+HCOO]- 419.013581 199.6
[M+CH3COO]- 433.029231 212.7
[M+Na-2H]- 394.990046 183.4
[M]+ 374.01483142 203.7
[M]- 374.01592858 203.7
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.