CID 2891597

Mls000111698

Structural Information

Molecular Formula
C17H19BrO6
SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)OC(C)C(=O)OCC)Br)C
InChI
InChI=1S/C17H19BrO6/c1-5-21-16(19)10(4)24-14-7-11-13(8-12(14)18)23-9(3)15(11)17(20)22-6-2/h7-8,10H,5-6H2,1-4H3
InChIKey
FSZHIOMSPVQYSJ-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-(1-ethoxy-1-oxopropan-2-yl)oxy-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

398.0365 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.04378 184.7
[M+Na]+ 421.02572 196.1
[M-H]- 397.02922 192.8
[M+NH4]+ 416.07032 201.5
[M+K]+ 436.99966 187.9
[M+H-H2O]+ 381.03376 184.0
[M+HCOO]- 443.03470 203.4
[M+CH3COO]- 457.05035 217.3
[M+Na-2H]- 419.01117 185.9
[M]+ 398.03595 213.2
[M]- 398.03705 213.2
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.