CID 56837361

Dalosirvat

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

114
Patents

296.10486 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.112136 167.4
[M+Na]+ 319.094078 172.5
[M-H]- 295.097584 175.3
[M+NH4]+ 314.138683 180.0
[M+K]+ 335.068018 171.6
[M+H-H2O]+ 279.102120 159.0
[M+HCOO]- 341.103061 184.6
[M+CH3COO]- 355.118711 202.3
[M+Na-2H]- 317.079526 172.8
[M]+ 296.10431142 168.3
[M]- 296.10540858 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