CID 979559

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

Structural Information

Molecular Formula
C20H19BrO4
SMILES
CC1=CC(=C(C=C1)C)COC2=C(C=C3C(=C2)C(=C(O3)C)C(=O)OC)Br
InChI
InChI=1S/C20H19BrO4/c1-11-5-6-12(2)14(7-11)10-24-18-8-15-17(9-16(18)21)25-13(3)19(15)20(22)23-4/h5-9H,10H2,1-4H3
InChIKey
FQYUHDNVHFKREO-UHFFFAOYSA-N
Compound name
methyl 6-bromo-5-[(2,5-dimethylphenyl)methoxy]-2-methyl-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 189.2
[M+Na]+ 425.03588 202.8
[M-H]- 401.03938 201.1
[M+NH4]+ 420.08048 206.4
[M+K]+ 441.00982 192.8
[M+H-H2O]+ 385.04392 188.2
[M+HCOO]- 447.04486 209.7
[M+CH3COO]- 461.06051 219.8
[M+Na-2H]- 423.02133 191.3
[M]+ 402.04611 216.3
[M]- 402.04721 216.3
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.