CID 979392

Propan-2-yl 5-(benzyloxy)-6-bromo-2-methyl-1-benzofuran-3-carboxylate

Structural Information

Molecular Formula
C20H19BrO4
SMILES
CC1=C(C2=CC(=C(C=C2O1)Br)OCC3=CC=CC=C3)C(=O)OC(C)C
InChI
InChI=1S/C20H19BrO4/c1-12(2)24-20(22)19-13(3)25-17-10-16(21)18(9-15(17)19)23-11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3
InChIKey
LRNITHGYCJFJOK-UHFFFAOYSA-N
Compound name
propan-2-yl 6-bromo-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.04666 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05394 190.6
[M+Na]+ 425.03588 202.2
[M-H]- 401.03938 201.8
[M+NH4]+ 420.08048 207.1
[M+K]+ 441.00982 192.6
[M+H-H2O]+ 385.04392 189.5
[M+HCOO]- 447.04486 210.2
[M+CH3COO]- 461.06051 218.3
[M+Na-2H]- 423.02133 192.8
[M]+ 402.04611 216.4
[M]- 402.04721 216.4
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.