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 198.5
[M+Na]+ 442.13042 207.5
[M-H]- 418.13392 203.6
[M+NH4]+ 437.17502 206.2
[M+K]+ 458.10436 201.4
[M+H-H2O]+ 402.13846 187.5
[M+HCOO]- 464.13940 205.7
[M+CH3COO]- 478.15505 206.7
[M+Na-2H]- 440.11587 195.4
[M]+ 419.14065 200.3
[M]- 419.14175 200.3
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.