CID 15955370

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

Structural Information

Molecular Formula
C16H23N3O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCCC3
InChI
InChI=1S/C16H23N3O5S2/c1-2-24-15(20)13-11-7-3-4-8-12(11)25-14(13)17-16(21)18-26(22,23)19-9-5-6-10-19/h2-10H2,1H3,(H2,17,18,21)
InChIKey
WNZJSRVNIWITNY-UHFFFAOYSA-N
Compound name
ethyl 2-(pyrrolidin-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

401.1079 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11518 191.3
[M+Na]+ 424.09712 194.5
[M-H]- 400.10062 196.0
[M+NH4]+ 419.14172 205.1
[M+K]+ 440.07106 191.7
[M+H-H2O]+ 384.10516 186.1
[M+HCOO]- 446.10610 199.2
[M+CH3COO]- 460.12175 217.5
[M+Na-2H]- 422.08257 190.2
[M]+ 401.10735 192.4
[M]- 401.10845 192.4
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.