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]+ 413.15298 197.1
[M+Na]+ 435.13492 204.3
[M-H]- 411.13842 207.3
[M+NH4]+ 430.17952 207.8
[M+K]+ 451.10886 200.2
[M+H-H2O]+ 395.14296 189.0
[M+HCOO]- 457.14390 210.6
[M+CH3COO]- 471.15955 223.3
[M+Na-2H]- 433.12037 198.3
[M]+ 412.14515 200.0
[M]- 412.14625 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.