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]+ 297.07576 164.3
[M+Na]+ 319.05770 173.4
[M-H]- 295.06120 172.1
[M+NH4]+ 314.10230 180.6
[M+K]+ 335.03164 170.5
[M+H-H2O]+ 279.06574 158.0
[M+HCOO]- 341.06668 185.0
[M+CH3COO]- 355.08233 199.0
[M+Na-2H]- 317.04315 166.9
[M]+ 296.06793 167.3
[M]- 296.06903 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.