CID 458741

N-butyl-2-(cyanoacetyl)-5-benzofuransulfonanilide

Structural Information

Molecular Formula
C21H20N2O4S
SMILES
CCCCN(C1=CC=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)OC(=C3)C(=O)CC#N
InChI
InChI=1S/C21H20N2O4S/c1-2-3-13-23(17-7-5-4-6-8-17)28(25,26)18-9-10-20-16(14-18)15-21(27-20)19(24)11-12-22/h4-10,14-15H,2-3,11,13H2,1H3
InChIKey
CXRPJIRIMYLLQX-UHFFFAOYSA-N
Compound name
N-butyl-2-(2-cyanoacetyl)-N-phenyl-1-benzofuran-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.11438 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12166 207.7
[M+Na]+ 419.10360 217.9
[M-H]- 395.10710 215.6
[M+NH4]+ 414.14820 219.3
[M+K]+ 435.07754 212.8
[M+H-H2O]+ 379.11164 193.2
[M+HCOO]- 441.11258 222.1
[M+CH3COO]- 455.12823 230.6
[M+Na-2H]- 417.08905 208.6
[M]+ 396.11383 210.2
[M]- 396.11493 210.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.