CID 25125705

Diaryl morpholine derivative 1

Structural Information

Molecular Formula
C22H22Cl3NO4
SMILES
CC(C)(C)OC(=O)CC1C(=O)N(C(CO1)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H22Cl3NO4/c1-22(2,3)30-20(27)11-19-21(28)26(15-7-4-13(23)5-8-15)18(12-29-19)16-9-6-14(24)10-17(16)25/h4-10,18-19H,11-12H2,1-3H3
InChIKey
XAGXRDZNWDXEAM-UHFFFAOYSA-N
Compound name
tert-butyl 2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-oxomorpholin-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

469.06143 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06871 205.5
[M+Na]+ 492.05065 213.6
[M-H]- 468.05415 212.6
[M+NH4]+ 487.09525 213.0
[M+K]+ 508.02459 208.6
[M+H-H2O]+ 452.05869 197.4
[M+HCOO]- 514.05963 205.6
[M+CH3COO]- 528.07528 231.1
[M+Na-2H]- 490.03610 203.2
[M]+ 469.06088 211.0
[M]- 469.06198 211.0
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

patents stripe