CID 3076843

Brn 4193223

Structural Information

Molecular Formula
C12H16N2O2S2
SMILES
CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC
InChI
InChI=1S/C12H16N2O2S2/c1-3-16-11(15)9-7-5-4-6-8(7)18-10(9)14-12(17)13-2/h3-6H2,1-2H3,(H2,13,14,17)
InChIKey
HLHCVZXBYNAVNB-UHFFFAOYSA-N
Compound name
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0653 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07258 165.3
[M+Na]+ 307.05452 172.1
[M-H]- 283.05802 169.5
[M+NH4]+ 302.09912 186.0
[M+K]+ 323.02846 168.4
[M+H-H2O]+ 267.06256 160.4
[M+HCOO]- 329.06350 178.4
[M+CH3COO]- 343.07915 200.8
[M+Na-2H]- 305.03997 163.1
[M]+ 284.06475 168.3
[M]- 284.06585 168.3
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.