CID 718813

302803-14-1

Structural Information

Molecular Formula
C15H14N2O3S
SMILES
COC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CN=CC=C3
InChI
InChI=1S/C15H14N2O3S/c1-20-15(19)12-10-5-2-6-11(10)21-14(12)17-13(18)9-4-3-7-16-8-9/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)
InChIKey
CCOXWSNNMMKBKA-UHFFFAOYSA-N
Compound name
methyl 2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0725 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07978 169.5
[M+Na]+ 325.06172 177.1
[M-H]- 301.06522 176.6
[M+NH4]+ 320.10632 188.1
[M+K]+ 341.03566 174.1
[M+H-H2O]+ 285.06976 163.2
[M+HCOO]- 347.07070 187.4
[M+CH3COO]- 361.08635 201.4
[M+Na-2H]- 323.04717 168.6
[M]+ 302.07195 172.9
[M]- 302.07305 172.9
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.