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 183.7
[M+Na]+ 383.06722 190.4
[M-H]- 359.07072 190.8
[M+NH4]+ 378.11182 199.7
[M+K]+ 399.04116 188.4
[M+H-H2O]+ 343.07526 177.4
[M+HCOO]- 405.07620 200.3
[M+CH3COO]- 419.09185 212.3
[M+Na-2H]- 381.05267 180.8
[M]+ 360.07745 189.5
[M]- 360.07855 189.5
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