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
1
Annotation Hits

0
References

29
Patents

329.0334 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.04068 169.2
[M+Na]+ 352.02262 179.0
[M-H]- 328.02612 174.6
[M+NH4]+ 347.06722 182.2
[M+K]+ 367.99656 175.6
[M+H-H2O]+ 312.03066 161.0
[M+HCOO]- 374.03160 177.0
[M+CH3COO]- 388.04725 179.9
[M+Na-2H]- 350.00807 170.4
[M]+ 329.03285 173.2
[M]- 329.03395 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