CID 1117937

2-chloro-n-(3-cyano-5,6-dihydro-4h-cyclopenta[b]thiophen-2-yl)-5-diethylsulfamoyl-benzamide

Structural Information

Molecular Formula
C19H20ClN3O3S2
SMILES
CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)NC2=C(C3=C(S2)CCC3)C#N
InChI
InChI=1S/C19H20ClN3O3S2/c1-3-23(4-2)28(25,26)12-8-9-16(20)14(10-12)18(24)22-19-15(11-21)13-6-5-7-17(13)27-19/h8-10H,3-7H2,1-2H3,(H,22,24)
InChIKey
MZCDQILVXXIMEV-UHFFFAOYSA-N
Compound name
2-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-(diethylsulfamoyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

437.06348 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.07076 221.2
[M+Na]+ 460.05270 231.8
[M-H]- 436.05620 229.5
[M+NH4]+ 455.09730 235.8
[M+K]+ 476.02664 224.9
[M+H-H2O]+ 420.06074 210.1
[M+HCOO]- 482.06168 226.8
[M+CH3COO]- 496.07733 236.3
[M+Na-2H]- 458.03815 217.6
[M]+ 437.06293 223.3
[M]- 437.06403 223.3
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

patents stripe