CID 6439506

Xr 1853

Structural Information

Molecular Formula
C22H23N3O3
SMILES
CN(C)CCOC1=CC=C(C=C1)/C=C\2/C(=O)N/C(=C/C3=CC=CC=C3)/C(=O)N2
InChI
InChI=1S/C22H23N3O3/c1-25(2)12-13-28-18-10-8-17(9-11-18)15-20-22(27)23-19(21(26)24-20)14-16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3,(H,23,27)(H,24,26)/b19-14+,20-15-
InChIKey
SKAOOZAHHYQXKN-WOBBTWAASA-N
Compound name
(3E,6Z)-3-benzylidene-6-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

377.17395 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18123 191.3
[M+Na]+ 400.16317 198.5
[M-H]- 376.16667 197.1
[M+NH4]+ 395.20777 199.1
[M+K]+ 416.13711 190.8
[M+H-H2O]+ 360.17121 180.0
[M+HCOO]- 422.17215 211.2
[M+CH3COO]- 436.18780 217.7
[M+Na-2H]- 398.14862 193.6
[M]+ 377.17340 191.0
[M]- 377.17450 191.0
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