CID 3087204

113560-05-7

Structural Information

Molecular Formula
C21H27N3O3S
SMILES
CC1=NC(=CC=C1)CCN2CCCC(C2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C
InChI
InChI=1S/C21H27N3O3S/c1-16-5-3-7-19(22-16)12-14-24-13-4-6-18(15-24)21(25)17-8-10-20(11-9-17)23-28(2,26)27/h3,5,7-11,18,23H,4,6,12-15H2,1-2H3
InChIKey
JMAZZQLXQRKWSK-UHFFFAOYSA-N
Compound name
N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-3-carbonyl]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

401.1773 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.184576 195.4
[M+Na]+ 424.166518 199.6
[M-H]- 400.170024 201.3
[M+NH4]+ 419.211123 203.1
[M+K]+ 440.140458 193.8
[M+H-H2O]+ 384.174560 185.1
[M+HCOO]- 446.175501 206.4
[M+CH3COO]- 460.191151 222.6
[M+Na-2H]- 422.151966 195.7
[M]+ 401.17675142 194.7
[M]- 401.17784858 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

patents stripe