CID 3076864

132634-43-6

Structural Information

Molecular Formula
C22H23ClF3N3O3
SMILES
C[C@H]([C@@H](C1=CC2=C(C=C1Cl)N(C(=O)O2)C)O)N3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C22H23ClF3N3O3/c1-13(20(30)16-11-19-18(12-17(16)23)27(2)21(31)32-19)28-6-8-29(9-7-28)15-5-3-4-14(10-15)22(24,25)26/h3-5,10-13,20,30H,6-9H2,1-2H3/t13-,20+/m1/s1
InChIKey
NFQCDUAISRSOKW-XCLFUZPHSA-N
Compound name
5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.138 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.14528 208.7
[M+Na]+ 492.12722 217.9
[M-H]- 468.13072 211.4
[M+NH4]+ 487.17182 214.5
[M+K]+ 508.10116 211.3
[M+H-H2O]+ 452.13526 196.4
[M+HCOO]- 514.13620 212.0
[M+CH3COO]- 528.15185 231.6
[M+Na-2H]- 490.11267 205.3
[M]+ 469.13745 208.4
[M]- 469.13855 208.4
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.