CID 3007661

107659-85-8

Structural Information

Molecular Formula
C16H17Cl2N3O3
SMILES
CCCC[C@@H]1[C@@](OC(=O)O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H17Cl2N3O3/c1-2-3-4-14-16(24-15(22)23-14,8-21-10-19-9-20-21)12-6-5-11(17)7-13(12)18/h5-7,9-10,14H,2-4,8H2,1H3/t14-,16-/m1/s1
InChIKey
ULKDAHCLYKIVDI-GDBMZVCRSA-N
Compound name
(4S,5R)-5-butyl-4-(2,4-dichlorophenyl)-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

369.0647 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.071976 182.3
[M+Na]+ 392.053918 192.5
[M-H]- 368.057424 188.9
[M+NH4]+ 387.098523 194.6
[M+K]+ 408.027858 188.6
[M+H-H2O]+ 352.061960 173.7
[M+HCOO]- 414.062901 190.7
[M+CH3COO]- 428.078551 192.8
[M+Na-2H]- 390.039366 181.7
[M]+ 369.06415142 188.9
[M]- 369.06524858 188.9
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.