CID 339886

Nsc-368252

Structural Information

Molecular Formula
C20H23NO6
SMILES
COC1=C(C=C(C=C1)C(C2=CC3=C(C=C2O)OCO3)N4CCOCC4)OC
InChI
InChI=1S/C20H23NO6/c1-23-16-4-3-13(9-17(16)24-2)20(21-5-7-25-8-6-21)14-10-18-19(11-15(14)22)27-12-26-18/h3-4,9-11,20,22H,5-8,12H2,1-2H3
InChIKey
POUGOEFZYGQTHG-UHFFFAOYSA-N
Compound name
6-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

373.15253 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15981 186.8
[M+Na]+ 396.14175 191.8
[M-H]- 372.14525 196.2
[M+NH4]+ 391.18635 194.9
[M+K]+ 412.11569 192.5
[M+H-H2O]+ 356.14979 178.2
[M+HCOO]- 418.15073 199.5
[M+CH3COO]- 432.16638 196.2
[M+Na-2H]- 394.12720 187.8
[M]+ 373.15198 189.2
[M]- 373.15308 189.2
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