CID 5467626

Nsc657005

Structural Information

Molecular Formula
C17H12O4
SMILES
COC(=O)C1=CC=C(C=C1)/C=C\2/C(=O)C3=CC=CC=C3O2
InChI
InChI=1S/C17H12O4/c1-20-17(19)12-8-6-11(7-9-12)10-15-16(18)13-4-2-3-5-14(13)21-15/h2-10H,1H3/b15-10-
InChIKey
YLCDLTYEVOEKRA-GDNBJRDFSA-N
Compound name
methyl 4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

280.07355 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.080826 161.4
[M+Na]+ 303.062768 170.4
[M-H]- 279.066274 170.3
[M+NH4]+ 298.107373 178.9
[M+K]+ 319.036708 167.5
[M+H-H2O]+ 263.070810 154.8
[M+HCOO]- 325.071751 183.5
[M+CH3COO]- 339.087401 197.9
[M+Na-2H]- 301.048216 164.9
[M]+ 280.07300142 164.3
[M]- 280.07409858 164.3
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

patents stripe