CID 154699529

Aprepitant impurity 97

Structural Information

Molecular Formula
C13H15FN4O3
SMILES
C1CO[C@@H]([C@@H](N1CC2=NNC(=O)N2)C3=CC=C(C=C3)F)O
InChI
InChI=1S/C13H15FN4O3/c14-9-3-1-8(2-4-9)11-12(19)21-6-5-18(11)7-10-15-13(20)17-16-10/h1-4,11-12,19H,5-7H2,(H2,15,16,17,20)/t11-,12-/m0/s1
InChIKey
CDZWBDBZNZTSAL-RYUDHWBXSA-N
Compound name
3-[[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

294.11282 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.120096 167.0
[M+Na]+ 317.102038 174.7
[M-H]- 293.105544 167.1
[M+NH4]+ 312.146643 174.9
[M+K]+ 333.075978 169.2
[M+H-H2O]+ 277.110080 156.2
[M+HCOO]- 339.111021 178.3
[M+CH3COO]- 353.126671 175.5
[M+Na-2H]- 315.087486 167.4
[M]+ 294.11227142 161.0
[M]- 294.11336858 161.0
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.