CID 6445256

Chembl120919

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1COCCN1C(=O)/C=C/C=C/C2=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/b3-1+,4-2+
InChIKey
BVFLEPVRTQXJQL-ZPUQHVIOSA-N
Compound name
(2E,4E)-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

12
Patents

287.11575 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 166.8
[M+Na]+ 310.10497 171.7
[M-H]- 286.10847 173.5
[M+NH4]+ 305.14957 179.1
[M+K]+ 326.07891 171.1
[M+H-H2O]+ 270.11301 159.4
[M+HCOO]- 332.11395 181.5
[M+CH3COO]- 346.12960 196.4
[M+Na-2H]- 308.09042 170.1
[M]+ 287.11520 165.8
[M]- 287.11630 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

No patent data available for this compound.