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]+ 285.072576 165.3
[M+Na]+ 307.054518 172.1
[M-H]- 283.058024 169.5
[M+NH4]+ 302.099123 186.0
[M+K]+ 323.028458 168.4
[M+H-H2O]+ 267.062560 160.4
[M+HCOO]- 329.063501 178.4
[M+CH3COO]- 343.079151 200.8
[M+Na-2H]- 305.039966 163.1
[M]+ 284.06475142 168.3
[M]- 284.06584858 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.