CID 6445959

Acetic acid, ((5-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-4,7-dimethoxy-6-benzofuranyl)oxy)-

Structural Information

Molecular Formula
C21H17ClO7
SMILES
COC1=C(C(=C(C2=C1C=CO2)OC)OCC(=O)O)C(=O)/C=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H17ClO7/c1-26-18-14-9-10-28-19(14)21(27-2)20(29-11-16(24)25)17(18)15(23)8-5-12-3-6-13(22)7-4-12/h3-10H,11H2,1-2H3,(H,24,25)/b8-5+
InChIKey
SJDFTYHMMHQPMT-VMPITWQZSA-N
Compound name
2-[[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.06628 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.07356 192.9
[M+Na]+ 439.05550 202.8
[M-H]- 415.05900 201.1
[M+NH4]+ 434.10010 205.1
[M+K]+ 455.02944 199.5
[M+H-H2O]+ 399.06354 186.3
[M+HCOO]- 461.06448 209.7
[M+CH3COO]- 475.08013 221.1
[M+Na-2H]- 437.04095 193.3
[M]+ 416.06573 205.1
[M]- 416.06683 205.1
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.