CID 15955349

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

Structural Information

Molecular Formula
C16H18N2O5S3
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=CS3
InChI
InChI=1S/C16H18N2O5S3/c1-2-23-15(19)13-10-6-3-4-7-11(10)25-14(13)17-16(20)18-26(21,22)12-8-5-9-24-12/h5,8-9H,2-4,6-7H2,1H3,(H2,17,18,20)
InChIKey
HFYMLFSTBRPGBZ-UHFFFAOYSA-N
Compound name
ethyl 2-(thiophen-2-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.03778 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04506 196.3
[M+Na]+ 437.02700 202.4
[M-H]- 413.03050 202.2
[M+NH4]+ 432.07160 210.8
[M+K]+ 453.00094 197.1
[M+H-H2O]+ 397.03504 191.7
[M+HCOO]- 459.03598 203.6
[M+CH3COO]- 473.05163 218.3
[M+Na-2H]- 435.01245 197.6
[M]+ 414.03723 200.4
[M]- 414.03833 200.4
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.