CID 455375

Schembl9038228

Structural Information

Molecular Formula
C21H28N4O2
SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)C)OC)C
InChI
InChI=1S/C21H28N4O2/c1-5-22-18-7-6-8-23-20(18)24-9-11-25(12-10-24)21(26)17-13-15(2)19(27-4)16(3)14-17/h6-8,13-14,22H,5,9-12H2,1-4H3
InChIKey
ZQKMMJNODQBEMI-UHFFFAOYSA-N
Compound name
[4-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

368.22122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22850 193.7
[M+Na]+ 391.21044 199.0
[M-H]- 367.21394 198.8
[M+NH4]+ 386.25504 201.4
[M+K]+ 407.18438 193.7
[M+H-H2O]+ 351.21848 181.7
[M+HCOO]- 413.21942 209.1
[M+CH3COO]- 427.23507 222.4
[M+Na-2H]- 389.19589 193.3
[M]+ 368.22067 192.4
[M]- 368.22177 192.4
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