CID 979639

315237-20-8

Structural Information

Molecular Formula
C17H19BrO6
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC(=O)OC(C)(C)C)C(=O)OC
InChI
InChI=1S/C17H19BrO6/c1-9-15(16(20)21-5)10-6-13(11(18)7-12(10)23-9)22-8-14(19)24-17(2,3)4/h6-7H,8H2,1-5H3
InChIKey
WGARMWFYPQZGSS-UHFFFAOYSA-N
Compound name
methyl 6-bromo-2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.0365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.04378 184.6
[M+Na]+ 421.02572 196.9
[M-H]- 397.02922 193.1
[M+NH4]+ 416.07032 201.8
[M+K]+ 436.99966 188.7
[M+H-H2O]+ 381.03376 184.7
[M+HCOO]- 443.03470 202.9
[M+CH3COO]- 457.05035 216.3
[M+Na-2H]- 419.01117 188.1
[M]+ 398.03595 213.3
[M]- 398.03705 213.3
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.