CID 3076868

132634-48-1

Structural Information

Molecular Formula
C21H23ClFN3O3
SMILES
C[C@@H]([C@@H](C1=CC2=C(C=C1Cl)N(C(=O)O2)C)O)N3CCN(CC3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H23ClFN3O3/c1-13(25-7-9-26(10-8-25)15-5-3-14(23)4-6-15)20(27)16-11-19-18(12-17(16)22)24(2)21(28)29-19/h3-6,11-13,20,27H,7-10H2,1-2H3/t13-,20-/m0/s1
InChIKey
UBJNVYJCHUAZOL-RBZFPXEDSA-N
Compound name
5-chloro-6-[(1R,2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1-hydroxypropyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1412 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.14848 198.8
[M+Na]+ 442.13042 213.1
[M+NH4]+ 437.17502 204.4
[M+K]+ 458.10436 208.4
[M-H]- 418.13392 202.4
[M+Na-2H]- 440.11587 203.3
[M]+ 419.14065 202.0
[M]- 419.14175 202.0
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.