CID 759880

67914-85-6

Structural Information

Molecular Formula
C13H13Cl2N3O3
SMILES
C1[C@H](O[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)CO
InChI
InChI=1S/C13H13Cl2N3O3/c14-9-1-2-11(12(15)3-9)13(6-18-8-16-7-17-18)20-5-10(4-19)21-13/h1-3,7-8,10,19H,4-6H2/t10-,13-/m1/s1
InChIKey
NKUOWQPBYUKRIM-ZWNOBZJWSA-N
Compound name
[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

329.0334 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.040676 169.2
[M+Na]+ 352.022618 179.0
[M-H]- 328.026124 174.6
[M+NH4]+ 347.067223 182.2
[M+K]+ 367.996558 175.6
[M+H-H2O]+ 312.030660 161.0
[M+HCOO]- 374.031601 177.0
[M+CH3COO]- 388.047251 179.9
[M+Na-2H]- 350.008066 170.4
[M]+ 329.03285142 173.2
[M]- 329.03394858 173.2
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

patents stripe