CID 2789562

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

Structural Information

Molecular Formula
C17H16N2O5S
SMILES
COC(=O)C1CCC2=C1C(=C(S2)NC(=O)C3=CC=NC=C3)C(=O)OC
InChI
InChI=1S/C17H16N2O5S/c1-23-16(21)10-3-4-11-12(10)13(17(22)24-2)15(25-11)19-14(20)9-5-7-18-8-6-9/h5-8,10H,3-4H2,1-2H3,(H,19,20)
InChIKey
AGNPKXDFPFMJCS-UHFFFAOYSA-N
Compound name
dimethyl 2-(pyridine-4-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.078 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08528 182.1
[M+Na]+ 383.06722 189.9
[M+NH4]+ 378.11182 187.7
[M+K]+ 399.04116 188.0
[M-H]- 359.07072 183.1
[M+Na-2H]- 381.05267 184.5
[M]+ 360.07745 183.4
[M]- 360.07855 183.4
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

patents stripe