CID 3007664

107741-37-7

Structural Information

Molecular Formula
C17H13Cl2N3O3S
SMILES
C1=CC=C(C=C1)[C@@H]2[C@@](OS(=O)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C17H13Cl2N3O3S/c18-13-6-7-14(15(19)8-13)17(9-22-11-20-10-21-22)16(24-26(23)25-17)12-4-2-1-3-5-12/h1-8,10-11,16H,9H2/t16-,17-,26?/m1/s1
InChIKey
OLIQJKKFJSYEAY-GTKFHXFRSA-N
Compound name
(4S,5R)-4-(2,4-dichlorophenyl)-5-phenyl-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

409.00546 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.01274 188.9
[M+Na]+ 431.99468 200.9
[M-H]- 407.99818 199.8
[M+NH4]+ 427.03928 200.3
[M+K]+ 447.96862 196.8
[M+H-H2O]+ 392.00272 181.0
[M+HCOO]- 454.00366 194.4
[M+CH3COO]- 468.01931 199.7
[M+Na-2H]- 429.98013 187.0
[M]+ 409.00491 196.1
[M]- 409.00601 196.1
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.