CID 3067813

3-benzofurancarboxylic acid, 6-bromo-5-(hydroperoxyacetyl)-2-((phenylthio)methyl)-, ethyl ester

Structural Information

Molecular Formula
C20H17BrO6S
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OCC(=O)O)Br)CSC3=CC=CC=C3
InChI
InChI=1S/C20H17BrO6S/c1-2-25-20(24)19-13-8-16(26-10-18(22)23)14(21)9-15(13)27-17(19)11-28-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,22,23)
InChIKey
GPQFBSLVPVWBIN-UHFFFAOYSA-N
Compound name
2-[[6-bromo-3-ethoxycarbonyl-2-(phenylsulfanylmethyl)-1-benzofuran-5-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.99292 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.00020 194.2
[M+Na]+ 486.98214 205.3
[M-H]- 462.98564 204.1
[M+NH4]+ 482.02674 208.1
[M+K]+ 502.95608 195.1
[M+H-H2O]+ 446.99018 193.5
[M+HCOO]- 508.99112 208.5
[M+CH3COO]- 523.00677 222.7
[M+Na-2H]- 484.96759 195.5
[M]+ 463.99237 222.6
[M]- 463.99347 222.6
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.