CID 126843230

Ra190

Structural Information

Molecular Formula
C28H22Cl4N2O2
SMILES
C\1N(C/C(=C/C2=CC(=C(C=C2)Cl)Cl)/C(=O)/C1=C\C3=CC(=C(C=C3)Cl)Cl)C(=O)[C@@H](N)CC4=CC=CC=C4
InChI
InChI=1S/C28H22Cl4N2O2/c29-22-8-6-18(12-24(22)31)10-20-15-34(28(36)26(33)14-17-4-2-1-3-5-17)16-21(27(20)35)11-19-7-9-23(30)25(32)13-19/h1-13,26H,14-16,33H2/b20-10-,21-11-/t26-/m0/s1
InChIKey
IYJSFPQYTFFTKN-PIZYVJEOSA-N
Compound name
(3Z,5Z)-1-[(2S)-2-amino-3-phenylpropanoyl]-3,5-bis[(3,4-dichlorophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

0
Patents

558.0435 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.05078 227.3
[M+Na]+ 581.03272 233.8
[M-H]- 557.03622 233.2
[M+NH4]+ 576.07732 231.4
[M+K]+ 597.00666 224.5
[M+H-H2O]+ 541.04076 217.7
[M+HCOO]- 603.04170 223.3
[M+CH3COO]- 617.05735 231.5
[M+Na-2H]- 579.01817 219.2
[M]+ 558.04295 227.0
[M]- 558.04405 227.0
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.