CID 54691116

Schembl6175696

Structural Information

Molecular Formula
C18H20O4
SMILES
C=CC(C1=CC=CC=C1)C2=C(CC3(CCOCC3)OC2=O)O
InChI
InChI=1S/C18H20O4/c1-2-14(13-6-4-3-5-7-13)16-15(19)12-18(22-17(16)20)8-10-21-11-9-18/h2-7,14,19H,1,8-12H2
InChIKey
FFYDPYALJGEZKI-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylprop-2-enyl)-1,9-dioxaspiro[5.5]undec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

300.13617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 170.3
[M+Na]+ 323.12539 174.8
[M-H]- 299.12889 178.1
[M+NH4]+ 318.16999 183.6
[M+K]+ 339.09933 173.4
[M+H-H2O]+ 283.13343 162.5
[M+HCOO]- 345.13437 184.3
[M+CH3COO]- 359.15002 199.5
[M+Na-2H]- 321.11084 173.9
[M]+ 300.13562 166.0
[M]- 300.13672 166.0
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