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]+ 375.02266 181.7
[M+Na]+ 397.00460 192.7
[M-H]- 373.00810 192.6
[M+NH4]+ 392.04920 199.2
[M+K]+ 412.97854 183.1
[M+H-H2O]+ 357.01264 181.3
[M+HCOO]- 419.01358 199.6
[M+CH3COO]- 433.02923 212.7
[M+Na-2H]- 394.99005 183.4
[M]+ 374.01483 203.7
[M]- 374.01593 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.