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

8
Patents

280.07355 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.08083 161.4
[M+Na]+ 303.06277 170.4
[M-H]- 279.06627 170.3
[M+NH4]+ 298.10737 178.9
[M+K]+ 319.03671 167.5
[M+H-H2O]+ 263.07081 154.8
[M+HCOO]- 325.07175 183.5
[M+CH3COO]- 339.08740 197.9
[M+Na-2H]- 301.04822 164.9
[M]+ 280.07300 164.3
[M]- 280.07410 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

No patent data available for this compound.