CID 15955366

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[(1-piperazinylsulfonyl)amino]carbonyl]amino]-, ethyl ester

Structural Information

Molecular Formula
C16H24N4O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCNCC3
InChI
InChI=1S/C16H24N4O5S2/c1-2-25-15(21)13-11-5-3-4-6-12(11)26-14(13)18-16(22)19-27(23,24)20-9-7-17-8-10-20/h17H,2-10H2,1H3,(H2,18,19,22)
InChIKey
VMOAYYWIQNXATK-UHFFFAOYSA-N
Compound name
ethyl 2-(piperazin-1-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.1188 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12608 189.5
[M+Na]+ 439.10802 191.1
[M-H]- 415.11152 190.5
[M+NH4]+ 434.15262 198.5
[M+K]+ 455.08196 186.9
[M+H-H2O]+ 399.11606 183.1
[M+HCOO]- 461.11700 192.5
[M+CH3COO]- 475.13265 218.7
[M+Na-2H]- 437.09347 190.0
[M]+ 416.11825 186.8
[M]- 416.11935 186.8
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.