CID 985522

55056-27-4

Structural Information

Molecular Formula
C18H18N2O3S2
SMILES
CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H18N2O3S2/c1-2-23-17(22)14-12-9-6-10-13(12)25-16(14)20-18(24)19-15(21)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H2,19,20,21,24)
InChIKey
OIGYXKOSKWLXIQ-UHFFFAOYSA-N
Compound name
ethyl 2-(benzoylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.0759 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08318 189.0
[M+Na]+ 397.06512 194.5
[M-H]- 373.06862 196.1
[M+NH4]+ 392.10972 205.7
[M+K]+ 413.03906 189.8
[M+H-H2O]+ 357.07316 183.4
[M+HCOO]- 419.07410 201.5
[M+CH3COO]- 433.08975 215.6
[M+Na-2H]- 395.05057 186.1
[M]+ 374.07535 192.1
[M]- 374.07645 192.1
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.