CID 3058969

N-(4,7-dimethoxy-6-(2-(1-azetidinyl)ethoxy)-5-benzofuranyl)-n'-methylurea oxalate hydrate

Structural Information

Molecular Formula
C17H23N3O5
SMILES
CNC(=O)NC1=C(C2=C(C(=C1OCCN3CCC3)OC)OC=C2)OC
InChI
InChI=1S/C17H23N3O5/c1-18-17(21)19-12-13(22-2)11-5-9-24-14(11)16(23-3)15(12)25-10-8-20-6-4-7-20/h5,9H,4,6-8,10H2,1-3H3,(H2,18,19,21)
InChIKey
PBQQCWRPVKMIQZ-UHFFFAOYSA-N
Compound name
1-[6-[2-(azetidin-1-yl)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.16376 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17104 178.9
[M+Na]+ 372.15298 183.4
[M-H]- 348.15648 185.7
[M+NH4]+ 367.19758 185.1
[M+K]+ 388.12692 186.3
[M+H-H2O]+ 332.16102 164.5
[M+HCOO]- 394.16196 200.3
[M+CH3COO]- 408.17761 219.8
[M+Na-2H]- 370.13843 181.5
[M]+ 349.16321 194.5
[M]- 349.16431 194.5
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

No patent data available for this compound.