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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	386.142046	193.0
[M+Na]+	408.123988	201.8
[M-H]-	384.127494	202.4
[M+NH4]+	403.168593	207.1
[M+K]+	424.097928	199.1
[M+H-H2O]+	368.132030	185.8
[M+HCOO]-	430.132971	210.9
[M+CH3COO]-	444.148621	223.2
[M+Na-2H]-	406.109436	192.2
[M]+	385.13422142	203.4
[M]-	385.13531858	203.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.