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 192.0
[M+Na]+ 407.18762 194.8
[M-H]- 383.19112 195.9
[M+NH4]+ 402.23222 199.0
[M+K]+ 423.16156 188.5
[M+H-H2O]+ 367.19566 180.6
[M+HCOO]- 429.19660 201.6
[M+CH3COO]- 443.21225 220.8
[M+Na-2H]- 405.17307 190.8
[M]+ 384.19785 189.8
[M]- 384.19895 189.8
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.