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 193.0
[M+Na]+ 408.12399 201.8
[M-H]- 384.12749 202.4
[M+NH4]+ 403.16859 207.1
[M+K]+ 424.09793 199.1
[M+H-H2O]+ 368.13203 185.8
[M+HCOO]- 430.13297 210.9
[M+CH3COO]- 444.14862 223.2
[M+Na-2H]- 406.10944 192.2
[M]+ 385.13422 203.4
[M]- 385.13532 203.4
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.