CID 391237

Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C16H17NO3S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CS3
InChI
InChI=1S/C16H17NO3S2/c1-2-20-16(19)13-10-6-3-4-7-11(10)22-15(13)17-14(18)12-8-5-9-21-12/h5,8-9H,2-4,6-7H2,1H3,(H,17,18)
InChIKey
BEZPESQLRYMCPE-UHFFFAOYSA-N
Compound name
ethyl 2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

335.06497 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07225 178.2
[M+Na]+ 358.05419 185.7
[M-H]- 334.05769 185.9
[M+NH4]+ 353.09879 197.1
[M+K]+ 374.02813 181.5
[M+H-H2O]+ 318.06223 173.2
[M+HCOO]- 380.06317 191.4
[M+CH3COO]- 394.07882 206.1
[M+Na-2H]- 356.03964 175.9
[M]+ 335.06442 182.8
[M]- 335.06552 182.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.