CID 3007658

107659-82-5

Structural Information

Molecular Formula
C15H16ClN3O3
SMILES
CCC[C@@H]1[C@@](OC(=O)O1)(CN2C=NC=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H16ClN3O3/c1-2-3-13-15(22-14(20)21-13,8-19-10-17-9-18-19)11-4-6-12(16)7-5-11/h4-7,9-10,13H,2-3,8H2,1H3/t13-,15-/m1/s1
InChIKey
JEZLUVLJQUQTJY-UKRRQHHQSA-N
Compound name
(4S,5R)-4-(4-chlorophenyl)-5-propyl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.088 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.09528 170.8
[M+Na]+ 344.07722 180.5
[M-H]- 320.08072 178.2
[M+NH4]+ 339.12182 184.5
[M+K]+ 360.05116 177.9
[M+H-H2O]+ 304.08526 162.2
[M+HCOO]- 366.08620 185.0
[M+CH3COO]- 380.10185 182.5
[M+Na-2H]- 342.06267 172.3
[M]+ 321.08745 175.9
[M]- 321.08855 175.9
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.