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 188.9
[M+Na]+ 411.08074 192.7
[M-H]- 387.08424 194.8
[M+NH4]+ 406.12534 202.9
[M+K]+ 427.05468 187.3
[M+H-H2O]+ 371.08878 182.3
[M+HCOO]- 433.08972 198.7
[M+CH3COO]- 447.10537 219.0
[M+Na-2H]- 409.06619 187.4
[M]+ 388.09097 189.8
[M]- 388.09207 189.8
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.