CID 6446796

Brn 5292820

Structural Information

Molecular Formula
C16H19NO4
SMILES
CC(C(=O)/C=C/C1=CC2=C(C=C1)OCO2)N3CCOCC3
InChI
InChI=1S/C16H19NO4/c1-12(17-6-8-19-9-7-17)14(18)4-2-13-3-5-15-16(10-13)21-11-20-15/h2-5,10,12H,6-9,11H2,1H3/b4-2+
InChIKey
PEZYCCCKCWUHOW-DUXPYHPUSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-4-morpholin-4-ylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1314 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13868 168.0
[M+Na]+ 312.12062 172.0
[M-H]- 288.12412 174.7
[M+NH4]+ 307.16522 180.0
[M+K]+ 328.09456 172.5
[M+H-H2O]+ 272.12866 160.6
[M+HCOO]- 334.12960 181.4
[M+CH3COO]- 348.14525 199.3
[M+Na-2H]- 310.10607 170.1
[M]+ 289.13085 167.2
[M]- 289.13195 167.2
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.