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 180.6
[M+Na]+ 369.07018 187.1
[M-H]- 345.07368 188.0
[M+NH4]+ 364.11478 198.8
[M+K]+ 385.04412 182.0
[M+H-H2O]+ 329.07822 175.1
[M+HCOO]- 391.07916 194.2
[M+CH3COO]- 405.09481 211.2
[M+Na-2H]- 367.05563 178.8
[M]+ 346.08041 183.4
[M]- 346.08151 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

literature stripe

Patent stripe

No patent data available for this compound.