CID 2068523

Brn 1388834

Structural Information

Molecular Formula
C14H20N2O2S2
SMILES
CCNC(=S)NC1=C(C2=C(S1)CCCC2)C(=O)OCC
InChI
InChI=1S/C14H20N2O2S2/c1-3-15-14(19)16-12-11(13(17)18-4-2)9-7-5-6-8-10(9)20-12/h3-8H2,1-2H3,(H2,15,16,19)
InChIKey
YZSLBUCYWPLIJN-UHFFFAOYSA-N
Compound name
ethyl 2-(ethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.09662 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10390 169.3
[M+Na]+ 335.08584 175.4
[M+NH4]+ 330.13044 177.0
[M+K]+ 351.05978 168.3
[M-H]- 311.08934 171.0
[M+Na-2H]- 333.07129 170.7
[M]+ 312.09607 171.2
[M]- 312.09717 171.2
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.