CID 3059734

Brn 4519360

Structural Information

Molecular Formula
C17H13BrO4
SMILES
COC(=O)CC1=CC2=C(C=C1)OC(=O)C2C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H13BrO4/c1-21-15(19)9-10-2-7-14-13(8-10)16(17(20)22-14)11-3-5-12(18)6-4-11/h2-8,16H,9H2,1H3
InChIKey
YHRJXJWZENEWRV-UHFFFAOYSA-N
Compound name
methyl 2-[3-(4-bromophenyl)-2-oxo-3H-1-benzofuran-5-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.99973 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00701 176.7
[M+Na]+ 382.98895 188.5
[M-H]- 358.99245 187.8
[M+NH4]+ 378.03355 194.8
[M+K]+ 398.96289 178.6
[M+H-H2O]+ 342.99699 176.3
[M+HCOO]- 404.99793 195.9
[M+CH3COO]- 419.01358 209.1
[M+Na-2H]- 380.97440 180.1
[M]+ 359.99918 199.0
[M]- 360.00028 199.0
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.