CID 381514

Nsc668270

Structural Information

Molecular Formula
C21H16O5
SMILES
C=C1CC(OC1=O)(COC2=CC(=O)OC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C21H16O5/c1-14-12-21(26-20(14)23,15-7-3-2-4-8-15)13-24-18-11-19(22)25-17-10-6-5-9-16(17)18/h2-11H,1,12-13H2
InChIKey
ATSWSVKABBOUBT-UHFFFAOYSA-N
Compound name
4-[(4-methylidene-5-oxo-2-phenyloxolan-2-yl)methoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

348.09976 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10704 178.6
[M+Na]+ 371.08898 188.2
[M-H]- 347.09248 191.3
[M+NH4]+ 366.13358 193.5
[M+K]+ 387.06292 185.8
[M+H-H2O]+ 331.09702 170.7
[M+HCOO]- 393.09796 199.2
[M+CH3COO]- 407.11361 191.1
[M+Na-2H]- 369.07443 183.2
[M]+ 348.09921 182.3
[M]- 348.10031 182.3
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