CID 11609425

Jtv7we7t5t

Structural Information

Molecular Formula
C17H21NO5
SMILES
COC1=C(C=C2C=CN(C(=O)CC2=C1)CCC3OCCO3)OC
InChI
InChI=1S/C17H21NO5/c1-20-14-9-12-3-5-18(6-4-17-22-7-8-23-17)16(19)11-13(12)10-15(14)21-2/h3,5,9-10,17H,4,6-8,11H2,1-2H3
InChIKey
NPAQKATYYLLTKM-UHFFFAOYSA-N
Compound name
3-[2-(1,3-dioxolan-2-yl)ethyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

319.14197 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14925 176.9
[M+Na]+ 342.13119 186.8
[M+NH4]+ 337.17579 182.7
[M+K]+ 358.10513 184.4
[M-H]- 318.13469 181.1
[M+Na-2H]- 340.11664 179.3
[M]+ 319.14142 179.4
[M]- 319.14252 179.4
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