CID 10086155

Yye85ym58k

Structural Information

Molecular Formula
C17H16O5
SMILES
COC1=C(C(=O)C(=C(/C=C/C2=CC=CC=C2)OC)C1=O)OC
InChI
InChI=1S/C17H16O5/c1-20-12(10-9-11-7-5-4-6-8-11)13-14(18)16(21-2)17(22-3)15(13)19/h4-10H,1-3H3/b10-9+
InChIKey
KXRUALBXWXRUTD-MDZDMXLPSA-N
Compound name
4,5-dimethoxy-2-[(E)-1-methoxy-3-phenylprop-2-enylidene]cyclopent-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

300.09976 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.107036 166.0
[M+Na]+ 323.088978 174.4
[M-H]- 299.092484 173.3
[M+NH4]+ 318.133583 183.2
[M+K]+ 339.062918 171.3
[M+H-H2O]+ 283.097020 159.4
[M+HCOO]- 345.097961 189.5
[M+CH3COO]- 359.113611 202.6
[M+Na-2H]- 321.074426 165.5
[M]+ 300.09921142 170.7
[M]- 300.10030858 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe