CID 3007656

107659-80-3

Structural Information

Molecular Formula
C15H15Cl2N3O3
SMILES
CC(C)[C@@H]1[C@@](OC(=O)O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H15Cl2N3O3/c1-9(2)13-15(23-14(21)22-13,6-20-8-18-7-19-20)11-4-3-10(16)5-12(11)17/h3-5,7-9,13H,6H2,1-2H3/t13-,15-/m1/s1
InChIKey
TYQWQKATPFOXDZ-UKRRQHHQSA-N
Compound name
(4S,5R)-4-(2,4-dichlorophenyl)-5-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.04904 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.05632 177.4
[M+Na]+ 378.03826 187.7
[M-H]- 354.04176 184.4
[M+NH4]+ 373.08286 190.2
[M+K]+ 394.01220 184.5
[M+H-H2O]+ 338.04630 169.3
[M+HCOO]- 400.04724 185.3
[M+CH3COO]- 414.06289 188.3
[M+Na-2H]- 376.02371 176.4
[M]+ 355.04849 183.2
[M]- 355.04959 183.2
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

No patent data available for this compound.