CID 455374

Schembl9037365

Structural Information

Molecular Formula
C22H32N4O
SMILES
CCCNC1=C(N=CC=C1)N2CCN(CC2)CC3=CC(=C(C(=C3)C)OC)C
InChI
InChI=1S/C22H32N4O/c1-5-8-23-20-7-6-9-24-22(20)26-12-10-25(11-13-26)16-19-14-17(2)21(27-4)18(3)15-19/h6-7,9,14-15,23H,5,8,10-13,16H2,1-4H3
InChIKey
WRLCWJMJVYMYQG-UHFFFAOYSA-N
Compound name
2-[4-[(4-methoxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]-N-propylpyridin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

368.2576 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26488 196.2
[M+Na]+ 391.24682 201.1
[M-H]- 367.25032 200.8
[M+NH4]+ 386.29142 204.0
[M+K]+ 407.22076 194.9
[M+H-H2O]+ 351.25486 183.8
[M+HCOO]- 413.25580 211.7
[M+CH3COO]- 427.27145 223.6
[M+Na-2H]- 389.23227 196.2
[M]+ 368.25705 195.1
[M]- 368.25815 195.1
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