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]+ 387.13732 192.2
[M+Na]+ 409.11926 200.7
[M-H]- 385.12276 200.0
[M+NH4]+ 404.16386 204.6
[M+K]+ 425.09320 197.8
[M+H-H2O]+ 369.12730 184.1
[M+HCOO]- 431.12824 209.3
[M+CH3COO]- 445.14389 221.6
[M+Na-2H]- 407.10471 192.5
[M]+ 386.12949 202.3
[M]- 386.13059 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.