CID 455377

Schembl9037073

Structural Information

Molecular Formula
C22H29N3O2
SMILES
CCNC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=C(C(=C3)C)OC)C
InChI
InChI=1S/C22H29N3O2/c1-5-23-19-8-6-7-9-20(19)24-10-12-25(13-11-24)22(26)18-14-16(2)21(27-4)17(3)15-18/h6-9,14-15,23H,5,10-13H2,1-4H3
InChIKey
XMLLIOZVIIUPJA-UHFFFAOYSA-N
Compound name
[4-[2-(ethylamino)phenyl]piperazin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

367.22598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.23326 193.1
[M+Na]+ 390.21520 198.0
[M-H]- 366.21870 199.4
[M+NH4]+ 385.25980 202.3
[M+K]+ 406.18914 192.9
[M+H-H2O]+ 350.22324 181.8
[M+HCOO]- 412.22418 209.5
[M+CH3COO]- 426.23983 222.6
[M+Na-2H]- 388.20065 192.1
[M]+ 367.22543 191.6
[M]- 367.22653 191.6
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