CID 11971557

Brn 5634012

Structural Information

Molecular Formula
C21H28N4OS
SMILES
CC(C)SC1=CC=C(C=C1)NC(=O)CCN2CCN(CC2)C3=CC=CC=N3
InChI
InChI=1S/C21H28N4OS/c1-17(2)27-19-8-6-18(7-9-19)23-21(26)10-12-24-13-15-25(16-14-24)20-5-3-4-11-22-20/h3-9,11,17H,10,12-16H2,1-2H3,(H,23,26)
InChIKey
NLRDBSFWXSZYJL-UHFFFAOYSA-N
Compound name
N-(4-propan-2-ylsulfanylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.1984 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20568 190.9
[M+Na]+ 407.18762 202.7
[M+NH4]+ 402.23222 197.6
[M+K]+ 423.16156 193.4
[M-H]- 383.19112 195.9
[M+Na-2H]- 405.17307 198.7
[M]+ 384.19785 194.3
[M]- 384.19895 194.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.