CID 2789261

Dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4h-cyclopenta[b]thiophene-3,4-dicarboxylate

Structural Information

Molecular Formula
C20H21NO7S
SMILES
COC1=C(C=C(C=C1)C(=O)NC2=C(C3=C(S2)CCC3C(=O)OC)C(=O)OC)OC
InChI
InChI=1S/C20H21NO7S/c1-25-12-7-5-10(9-13(12)26-2)17(22)21-18-16(20(24)28-4)15-11(19(23)27-3)6-8-14(15)29-18/h5,7,9,11H,6,8H2,1-4H3,(H,21,22)
InChIKey
PHJLSGMPOHKPHM-UHFFFAOYSA-N
Compound name
dimethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.10388 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11116 197.3
[M+Na]+ 442.09310 204.3
[M+NH4]+ 437.13770 201.9
[M+K]+ 458.06704 202.9
[M-H]- 418.09660 198.0
[M+Na-2H]- 440.07855 198.2
[M]+ 419.10333 198.4
[M]- 419.10443 198.4
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.