CID 979502

Methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C17H19BrO5
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)C(C)(C)C)C(=O)OC
InChI
InChI=1S/C17H19BrO5/c1-9-15(16(20)21-5)10-6-13(11(18)7-12(10)23-9)22-8-14(19)17(2,3)4/h6-7H,8H2,1-5H3
InChIKey
DRNHVVJPFSVOGD-UHFFFAOYSA-N
Compound name
methyl 6-bromo-5-(3,3-dimethyl-2-oxobutoxy)-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

382.0416 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04888 182.2
[M+Na]+ 405.03082 194.7
[M-H]- 381.03432 190.8
[M+NH4]+ 400.07542 200.1
[M+K]+ 421.00476 185.9
[M+H-H2O]+ 365.03886 182.5
[M+HCOO]- 427.03980 200.4
[M+CH3COO]- 441.05545 214.9
[M+Na-2H]- 403.01627 185.5
[M]+ 382.04105 209.7
[M]- 382.04215 209.7
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.