CID 3865240

618071-96-8

Structural Information

Molecular Formula
C22H24N2O4S
SMILES
CC1CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C4=CC=CC=C4O3)C
InChI
InChI=1S/C22H24N2O4S/c1-15-6-5-13-24(14-15)29(26,27)18-11-9-17(10-12-18)23-22(25)21-16(2)19-7-3-4-8-20(19)28-21/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,23,25)
InChIKey
QCQJHLLQGNCDJY-UHFFFAOYSA-N
Compound name
3-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1457 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.152976 197.1
[M+Na]+ 435.134918 204.3
[M-H]- 411.138424 207.3
[M+NH4]+ 430.179523 207.8
[M+K]+ 451.108858 200.2
[M+H-H2O]+ 395.142960 189.0
[M+HCOO]- 457.143901 210.6
[M+CH3COO]- 471.159551 223.3
[M+Na-2H]- 433.120366 198.3
[M]+ 412.14515142 200.0
[M]- 412.14624858 200.0
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.