CID 15955369

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

Structural Information

Molecular Formula
C18H26N4O6S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCN(CC3)C(=O)C
InChI
InChI=1S/C18H26N4O6S2/c1-3-28-17(24)15-13-6-4-5-7-14(13)29-16(15)19-18(25)20-30(26,27)22-10-8-21(9-11-22)12(2)23/h3-11H2,1-2H3,(H2,19,20,25)
InChIKey
SLGITJYOECFVPU-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-acetylpiperazin-1-yl)sulfonylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.12936 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13664 200.9
[M+Na]+ 481.11858 202.2
[M-H]- 457.12208 203.2
[M+NH4]+ 476.16318 208.8
[M+K]+ 497.09252 199.2
[M+H-H2O]+ 441.12662 194.4
[M+HCOO]- 503.12756 203.9
[M+CH3COO]- 517.14321 229.7
[M+Na-2H]- 479.10403 199.9
[M]+ 458.12881 201.0
[M]- 458.12991 201.0
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.