CID 50922681

Nsi-189

Structural Information

Molecular Formula
C22H30N4O
SMILES
CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)
InChIKey
DYTOQURYRYYNOR-UHFFFAOYSA-N
Compound name
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

83
Patents

366.24197 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24925 192.8
[M+Na]+ 389.23119 204.9
[M+NH4]+ 384.27579 199.0
[M+K]+ 405.20513 197.2
[M-H]- 365.23469 197.6
[M+Na-2H]- 387.21664 200.5
[M]+ 366.24142 195.7
[M]- 366.24252 195.7
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

patents stripe