CID 3050337

Brn 1668976

Structural Information

Molecular Formula
C21H31N3O5
SMILES
CNC(=O)NC1=C(C2=C(C(=C1OCCN3CCCCCCC3)OC)OC=C2)OC
InChI
InChI=1S/C21H31N3O5/c1-22-21(25)23-16-17(26-2)15-9-13-28-18(15)20(27-3)19(16)29-14-12-24-10-7-5-4-6-8-11-24/h9,13H,4-8,10-12,14H2,1-3H3,(H2,22,23,25)
InChIKey
LLLSULFNTQYVIA-UHFFFAOYSA-N
Compound name
1-[6-[2-(azocan-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

405.22638 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.23366 183.0
[M+Na]+ 428.21560 186.4
[M-H]- 404.21910 185.9
[M+NH4]+ 423.26020 187.7
[M+K]+ 444.18954 186.6
[M+H-H2O]+ 388.22364 177.6
[M+HCOO]- 450.22458 191.2
[M+CH3COO]- 464.24023 241.4
[M+Na-2H]- 426.20105 180.5
[M]+ 405.22583 184.3
[M]- 405.22693 184.3
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.