CID 3058981

75883-72-6

Structural Information

Molecular Formula
C19H27N3O4S
SMILES
CNC(=S)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC
InChI
InChI=1S/C19H27N3O4S/c1-20-19(27)21-14-15(23-2)13-7-11-25-16(13)18(24-3)17(14)26-12-10-22-8-5-4-6-9-22/h7,11H,4-6,8-10,12H2,1-3H3,(H2,20,21,27)
InChIKey
OVAYTNSHPSPCDK-UHFFFAOYSA-N
Compound name
1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.17224 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17952 191.9
[M+Na]+ 416.16146 197.2
[M-H]- 392.16496 198.4
[M+NH4]+ 411.20606 203.6
[M+K]+ 432.13540 194.6
[M+H-H2O]+ 376.16950 183.7
[M+HCOO]- 438.17044 207.1
[M+CH3COO]- 452.18609 223.5
[M+Na-2H]- 414.14691 192.2
[M]+ 393.17169 197.4
[M]- 393.17279 197.4
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

No patent data available for this compound.