CID 5918667

Nsc638645

Structural Information

Molecular Formula
C24H22Cl4N2O2
SMILES
CN(C)CCC(=O)N1C/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C(=O)/C(=C\C3=CC(=C(C=C3)Cl)Cl)/C1
InChI
InChI=1S/C24H22Cl4N2O2/c1-29(2)8-7-23(31)30-13-17(9-15-3-5-19(25)21(27)11-15)24(32)18(14-30)10-16-4-6-20(26)22(28)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9-,18-10+
InChIKey
FXGBGJLQKQQDAF-BUOZRGFLSA-N
Compound name
(3Z,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.04355 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.05083 215.7
[M+Na]+ 533.03277 223.1
[M-H]- 509.03627 220.8
[M+NH4]+ 528.07737 223.1
[M+K]+ 549.00671 215.1
[M+H-H2O]+ 493.04081 207.6
[M+HCOO]- 555.04175 213.7
[M+CH3COO]- 569.05740 242.7
[M+Na-2H]- 531.01822 208.4
[M]+ 510.04300 218.2
[M]- 510.04410 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.