CID 908660

637753-82-3

Structural Information

Molecular Formula
C17H12O5
SMILES
COC(=O)C1=CC=C(C=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O
InChI
InChI=1S/C17H12O5/c1-21-17(20)11-4-2-10(3-5-11)8-15-16(19)13-7-6-12(18)9-14(13)22-15/h2-9,18H,1H3/b15-8-
InChIKey
WKCCLTCDMHZBDV-NVNXTCNLSA-N
Compound name
methyl 4-[(Z)-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06848 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.075756 164.3
[M+Na]+ 319.057698 173.4
[M-H]- 295.061204 172.1
[M+NH4]+ 314.102303 180.6
[M+K]+ 335.031638 170.5
[M+H-H2O]+ 279.065740 158.0
[M+HCOO]- 341.066681 185.0
[M+CH3COO]- 355.082331 199.0
[M+Na-2H]- 317.043146 166.9
[M]+ 296.06793142 167.3
[M]- 296.06902858 167.3
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.