CID 56837361

1360540-81-3

Structural Information

Molecular Formula
C18H16O4
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2
InChIKey
AOCDRSSVFUCURK-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylbutane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

103
Patents

296.10486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 167.4
[M+Na]+ 319.09408 172.5
[M-H]- 295.09758 175.3
[M+NH4]+ 314.13868 180.0
[M+K]+ 335.06802 171.6
[M+H-H2O]+ 279.10212 159.0
[M+HCOO]- 341.10306 184.6
[M+CH3COO]- 355.11871 202.3
[M+Na-2H]- 317.07953 172.8
[M]+ 296.10431 168.3
[M]- 296.10541 168.3
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

patents stripe