CID 213320

Dtxsid601345718

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1COCCN1C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H17NO4/c18-16(17-7-9-19-10-8-17)4-2-1-3-13-5-6-14-15(11-13)21-12-20-14/h1-6,11H,7-10,12H2
InChIKey
BVFLEPVRTQXJQL-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpenta-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

287.11575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 166.8
[M+Na]+ 310.104968 171.7
[M-H]- 286.108474 173.5
[M+NH4]+ 305.149573 179.1
[M+K]+ 326.078908 171.1
[M+H-H2O]+ 270.113010 159.4
[M+HCOO]- 332.113951 181.5
[M+CH3COO]- 346.129601 196.4
[M+Na-2H]- 308.090416 170.1
[M]+ 287.11520142 165.8
[M]- 287.11629858 165.8
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