CID 3050336

66203-01-8

Structural Information

Molecular Formula
C20H29N3O5
SMILES
CNC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCCC3)OC)OC=C2)OC
InChI
InChI=1S/C20H29N3O5/c1-21-20(24)22-15-16(25-2)14-8-12-27-17(14)19(26-3)18(15)28-13-11-23-9-6-4-5-7-10-23/h8,12H,4-7,9-11,13H2,1-3H3,(H2,21,22,24)
InChIKey
PEMYTKNFGHRCKO-UHFFFAOYSA-N
Compound name
1-[6-[2-(azepan-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

391.21072 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.21800 192.6
[M+Na]+ 414.19994 195.8
[M-H]- 390.20344 200.3
[M+NH4]+ 409.24454 202.9
[M+K]+ 430.17388 199.3
[M+H-H2O]+ 374.20798 183.7
[M+HCOO]- 436.20892 211.8
[M+CH3COO]- 450.22457 224.4
[M+Na-2H]- 412.18539 193.7
[M]+ 391.21017 194.0
[M]- 391.21127 194.0
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.