CID 3007663

107741-34-4

Structural Information

Molecular Formula
C17H12Cl3N3O3S
SMILES
C1=CC(=CC=C1[C@@]2([C@H](OS(=O)O2)C3=C(C=C(C=C3)Cl)Cl)CN4C=NC=N4)Cl
InChI
InChI=1S/C17H12Cl3N3O3S/c18-12-3-1-11(2-4-12)17(8-23-10-21-9-22-23)16(25-27(24)26-17)14-6-5-13(19)7-15(14)20/h1-7,9-10,16H,8H2/t16-,17-,27?/m1/s1
InChIKey
DOHHCFXEWHXNNF-RSCHEWFFSA-N
Compound name
(4S,5R)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-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

442.9665 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.97378 195.0
[M+Na]+ 465.95572 207.2
[M-H]- 441.95922 204.8
[M+NH4]+ 461.00032 205.3
[M+K]+ 481.92966 203.1
[M+H-H2O]+ 425.96376 187.3
[M+HCOO]- 487.96470 195.0
[M+CH3COO]- 501.98035 204.8
[M+Na-2H]- 463.94117 191.5
[M]+ 442.96595 202.4
[M]- 442.96705 202.4
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.