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

literature stripe

Patent stripe

patents stripe