CID 154699529

Ns00117292

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
1
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]+ 295.12010 167.0
[M+Na]+ 317.10204 174.7
[M-H]- 293.10554 167.1
[M+NH4]+ 312.14664 174.9
[M+K]+ 333.07598 169.2
[M+H-H2O]+ 277.11008 156.2
[M+HCOO]- 339.11102 178.3
[M+CH3COO]- 353.12667 175.5
[M+Na-2H]- 315.08749 167.4
[M]+ 294.11227 161.0
[M]- 294.11337 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.