CID 979533

Methyl 6-bromo-5-[(2,2-dimethylpropanoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C16H17BrO5
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OC(=O)C(C)(C)C)C(=O)OC
InChI
InChI=1S/C16H17BrO5/c1-8-13(14(18)20-5)9-6-12(10(17)7-11(9)21-8)22-15(19)16(2,3)4/h6-7H,1-5H3
InChIKey
QLJQLPNZYUGYQI-UHFFFAOYSA-N
Compound name
methyl 6-bromo-5-(2,2-dimethylpropanoyloxy)-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

368.02594 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03322 177.5
[M+Na]+ 391.01516 190.5
[M-H]- 367.01866 186.3
[M+NH4]+ 386.05976 196.1
[M+K]+ 406.98910 181.9
[M+H-H2O]+ 351.02320 178.0
[M+HCOO]- 413.02414 196.1
[M+CH3COO]- 427.03979 211.5
[M+Na-2H]- 389.00061 181.4
[M]+ 368.02539 204.6
[M]- 368.02649 204.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.