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]+ 370.07198 182.3
[M+Na]+ 392.05392 192.5
[M-H]- 368.05742 188.9
[M+NH4]+ 387.09852 194.6
[M+K]+ 408.02786 188.6
[M+H-H2O]+ 352.06196 173.7
[M+HCOO]- 414.06290 190.7
[M+CH3COO]- 428.07855 192.8
[M+Na-2H]- 390.03937 181.7
[M]+ 369.06415 188.9
[M]- 369.06525 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.