CID 812440

59898-49-6

Structural Information

Molecular Formula
C17H18N2O2S2
SMILES
CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C17H18N2O2S2/c1-2-21-16(20)14-12-9-6-10-13(12)23-15(14)19-17(22)18-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,18,19,22)
InChIKey
PPFLUKYHYXIBFN-UHFFFAOYSA-N
Compound name
ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.08096 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08824 177.5
[M+Na]+ 369.07018 185.0
[M+NH4]+ 364.11478 185.7
[M+K]+ 385.04412 178.8
[M-H]- 345.07368 181.4
[M+Na-2H]- 367.05563 181.4
[M]+ 346.08041 180.3
[M]- 346.08151 180.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.