CID 25149

Benzodiokain

Structural Information

Molecular Formula
C14H19NO3
SMILES
CNCCOC1=C(C=CC2=C1OCCO2)CC=C
InChI
InChI=1S/C14H19NO3/c1-3-4-11-5-6-12-14(18-10-9-16-12)13(11)17-8-7-15-2/h3,5-6,15H,1,4,7-10H2,2H3
InChIKey
GXPKMMWMYSZDGH-UHFFFAOYSA-N
Compound name
N-methyl-2-[(6-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-5-yl)oxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 157.6
[M+Na]+ 272.12571 169.5
[M+NH4]+ 267.17031 165.5
[M+K]+ 288.09965 162.9
[M-H]- 248.12921 162.9
[M+Na-2H]- 270.11116 161.5
[M]+ 249.13594 160.7
[M]- 249.13704 160.7
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.