CID 1269749

141599-54-4

Structural Information

Molecular Formula
C20H22N2O4S
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)CSC3=CC=CC=N3
InChI
InChI=1S/C20H22N2O4S/c1-4-25-20(24)19-16(12-27-17-7-5-6-10-21-17)26-15-9-8-14(23)13(18(15)19)11-22(2)3/h5-10,23H,4,11-12H2,1-3H3
InChIKey
BWZNBLSTJQOOFX-UHFFFAOYSA-N
Compound name
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13004 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.137316 192.2
[M+Na]+ 409.119258 200.7
[M-H]- 385.122764 200.0
[M+NH4]+ 404.163863 204.6
[M+K]+ 425.093198 197.8
[M+H-H2O]+ 369.127300 184.1
[M+HCOO]- 431.128241 209.3
[M+CH3COO]- 445.143891 221.6
[M+Na-2H]- 407.104706 192.5
[M]+ 386.12949142 202.3
[M]- 386.13058858 202.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.