CID 57797

100347-60-2

Structural Information

Molecular Formula
C21H23NO4S
SMILES
CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)SC3=CC=C(C=C3)C
InChI
InChI=1S/C21H23NO4S/c1-5-25-20(24)19-18-15(12-22(3)4)16(23)10-11-17(18)26-21(19)27-14-8-6-13(2)7-9-14/h6-11,23H,5,12H2,1-4H3
InChIKey
JIUSLSUAHLHILE-UHFFFAOYSA-N
Compound name
ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-(4-methylphenyl)sulfanyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.13477 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14205 191.9
[M+Na]+ 408.12399 204.9
[M+NH4]+ 403.16859 199.2
[M+K]+ 424.09793 198.3
[M-H]- 384.12749 197.5
[M+Na-2H]- 406.10944 197.0
[M]+ 385.13422 195.9
[M]- 385.13532 195.9
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.