CID 3185

E-4031

Structural Information

Molecular Formula
C21H27N3O3S
SMILES
CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C
InChI
InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
InChIKey
SRUISGSHWFJION-UHFFFAOYSA-N
Compound name
N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

396
References

180
Patents

401.1773 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.18458 195.4
[M+Na]+ 424.16652 199.6
[M-H]- 400.17002 201.3
[M+NH4]+ 419.21112 203.1
[M+K]+ 440.14046 193.8
[M+H-H2O]+ 384.17456 185.1
[M+HCOO]- 446.17550 206.4
[M+CH3COO]- 460.19115 222.6
[M+Na-2H]- 422.15197 195.7
[M]+ 401.17675 194.7
[M]- 401.17785 194.7
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.