CID 15955346

Chembl200326

Structural Information

Molecular Formula
C19H22N2O6S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=CC(=C3)OC
InChI
InChI=1S/C19H22N2O6S2/c1-3-27-18(22)16-14-9-4-5-10-15(14)28-17(16)20-19(23)21-29(24,25)13-8-6-7-12(11-13)26-2/h6-8,11H,3-5,9-10H2,1-2H3,(H2,20,21,23)
InChIKey
CZEYKCOLCLGTSL-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-methoxyphenyl)sulfonylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.09192 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.09920 198.8
[M+Na]+ 461.08114 202.7
[M-H]- 437.08464 204.7
[M+NH4]+ 456.12574 210.4
[M+K]+ 477.05508 198.9
[M+H-H2O]+ 421.08918 192.2
[M+HCOO]- 483.09012 208.8
[M+CH3COO]- 497.10577 226.4
[M+Na-2H]- 459.06659 200.1
[M]+ 438.09137 203.4
[M]- 438.09247 203.4
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.