CID 2861794

Brn 1388318

Structural Information

Molecular Formula
C13H18N2O2S2
SMILES
CCNC(=S)NC1=C(C2=C(S1)CCC2)C(=O)OCC
InChI
InChI=1S/C13H18N2O2S2/c1-3-14-13(18)15-11-10(12(16)17-4-2)8-6-5-7-9(8)19-11/h3-7H2,1-2H3,(H2,14,15,18)
InChIKey
YHDWJASHHIABTO-UHFFFAOYSA-N
Compound name
ethyl 2-(ethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.08096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08824 169.4
[M+Na]+ 321.07018 175.8
[M-H]- 297.07368 173.5
[M+NH4]+ 316.11478 189.7
[M+K]+ 337.04412 172.0
[M+H-H2O]+ 281.07822 164.5
[M+HCOO]- 343.07916 182.2
[M+CH3COO]- 357.09481 203.7
[M+Na-2H]- 319.05563 166.8
[M]+ 298.08041 172.8
[M]- 298.08151 172.8
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.