CID 15955365

Ethyl 2-(morpholinosulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

Structural Information

Molecular Formula
C16H23N3O6S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCOCC3
InChI
InChI=1S/C16H23N3O6S2/c1-2-25-15(20)13-11-5-3-4-6-12(11)26-14(13)17-16(21)18-27(22,23)19-7-9-24-10-8-19/h2-10H2,1H3,(H2,17,18,21)
InChIKey
LJNKJNTYJUECIV-UHFFFAOYSA-N
Compound name
ethyl 2-(morpholin-4-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.1028 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.11008 190.4
[M+Na]+ 440.09202 192.3
[M-H]- 416.09552 194.7
[M+NH4]+ 435.13662 200.0
[M+K]+ 456.06596 190.4
[M+H-H2O]+ 400.10006 184.2
[M+HCOO]- 462.10100 195.6
[M+CH3COO]- 476.11665 220.7
[M+Na-2H]- 438.07747 191.9
[M]+ 417.10225 190.7
[M]- 417.10335 190.7
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.