CID 3078368

Brn 6538998

Structural Information

Molecular Formula
C21H21ClFN3O2
SMILES
C1CN(CCN1CCC2=C(NC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H21ClFN3O2/c22-16-2-1-3-18(14-16)26-12-10-25(11-13-26)9-8-19-20(24-21(27)28-19)15-4-6-17(23)7-5-15/h1-7,14H,8-13H2,(H,24,27)
InChIKey
SZPHVEWNGAHVKS-UHFFFAOYSA-N
Compound name
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.13065 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13793 195.9
[M+Na]+ 424.11987 203.8
[M-H]- 400.12337 202.2
[M+NH4]+ 419.16447 202.7
[M+K]+ 440.09381 196.0
[M+H-H2O]+ 384.12791 183.3
[M+HCOO]- 446.12885 204.9
[M+CH3COO]- 460.14450 203.8
[M+Na-2H]- 422.10532 193.7
[M]+ 401.13010 194.1
[M]- 401.13120 194.1
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.