CID 3007666

107741-40-2

Structural Information

Molecular Formula
C14H16ClN3O3S
SMILES
CC(C)[C@@H]1[C@@](OS(=O)O1)(CN2C=NC=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H16ClN3O3S/c1-10(2)13-14(21-22(19)20-13,7-18-9-16-8-17-18)11-3-5-12(15)6-4-11/h3-6,8-10,13H,7H2,1-2H3/t13-,14-,22?/m1/s1
InChIKey
NPFKMHWOXVEEPD-PMBFKINQSA-N
Compound name
(4S,5R)-4-(4-chlorophenyl)-5-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)-1,3,2-dioxathiolane 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0601 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.06738 173.4
[M+Na]+ 364.04932 184.0
[M-H]- 340.05282 181.7
[M+NH4]+ 359.09392 187.3
[M+K]+ 380.02326 182.0
[M+H-H2O]+ 324.05736 166.8
[M+HCOO]- 386.05830 182.8
[M+CH3COO]- 400.07395 185.1
[M+Na-2H]- 362.03477 171.9
[M]+ 341.05955 180.1
[M]- 341.06065 180.1
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.