CID 3078401

120944-33-4

Structural Information

Molecular Formula
C23H22Cl2FN3O3
SMILES
CC(=O)N1C(=C(OC1=O)CCN2CCN(CC2)C3=CC(=CC(=C3)Cl)Cl)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H22Cl2FN3O3/c1-15(30)29-22(16-2-4-19(26)5-3-16)21(32-23(29)31)6-7-27-8-10-28(11-9-27)20-13-17(24)12-18(25)14-20/h2-5,12-14H,6-11H2,1H3
InChIKey
MZSAEHFELCMEHT-UHFFFAOYSA-N
Compound name
3-acetyl-5-[2-[4-(3,5-dichlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.10223 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.10951 212.5
[M+Na]+ 500.09145 221.7
[M-H]- 476.09495 219.9
[M+NH4]+ 495.13605 217.9
[M+K]+ 516.06539 214.4
[M+H-H2O]+ 460.09949 199.9
[M+HCOO]- 522.10043 216.6
[M+CH3COO]- 536.11608 219.8
[M+Na-2H]- 498.07690 206.6
[M]+ 477.10168 215.4
[M]- 477.10278 215.4
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

No patent data available for this compound.