CID 15955368

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

Structural Information

Molecular Formula
C17H26N4O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCN(CC3)C
InChI
InChI=1S/C17H26N4O5S2/c1-3-26-16(22)14-12-6-4-5-7-13(12)27-15(14)18-17(23)19-28(24,25)21-10-8-20(2)9-11-21/h3-11H2,1-2H3,(H2,18,19,23)
InChIKey
GLTYFXQEEALYFW-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-methylpiperazin-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

430.13446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14174 195.1
[M+Na]+ 453.12368 197.4
[M-H]- 429.12718 197.6
[M+NH4]+ 448.16828 204.5
[M+K]+ 469.09762 193.8
[M+H-H2O]+ 413.13172 188.4
[M+HCOO]- 475.13266 199.1
[M+CH3COO]- 489.14831 224.9
[M+Na-2H]- 451.10913 194.7
[M]+ 430.13391 194.8
[M]- 430.13501 194.8
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.