CID 981739

53162-41-7

Structural Information

Molecular Formula
C19H20N2O3S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H20N2O3S2/c1-2-24-18(23)15-13-10-6-7-11-14(13)26-17(15)21-19(25)20-16(22)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,20,21,22,25)
InChIKey
NYYMFKPBLSKASM-UHFFFAOYSA-N
Compound name
ethyl 2-(benzoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.09152 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09880 185.0
[M+Na]+ 411.08074 192.3
[M+NH4]+ 406.12534 192.2
[M+K]+ 427.05468 185.0
[M-H]- 387.08424 188.5
[M+Na-2H]- 409.06619 189.1
[M]+ 388.09097 187.6
[M]- 388.09207 187.6
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.