CID 138394725

Dtxsid20904819

Structural Information

Molecular Formula
C16H17Cl2N3O3
SMILES
CC(=O)OC(C1=CC=CC=C1Cl)C(CN2C=NC=N2)(C3(CC3)Cl)O
InChI
InChI=1S/C16H17Cl2N3O3/c1-11(22)24-14(12-4-2-3-5-13(12)17)16(23,15(18)6-7-15)8-21-10-19-9-20-21/h2-5,9-10,14,23H,6-8H2,1H3
InChIKey
GWOABOVCIWBCTM-UHFFFAOYSA-N
Compound name
[2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

369.0647 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.071976 179.2
[M+Na]+ 392.053918 187.8
[M-H]- 368.057424 183.3
[M+NH4]+ 387.098523 186.6
[M+K]+ 408.027858 182.1
[M+H-H2O]+ 352.061960 171.5
[M+HCOO]- 414.062901 186.3
[M+CH3COO]- 428.078551 209.3
[M+Na-2H]- 390.039366 181.3
[M]+ 369.06415142 185.4
[M]- 369.06524858 185.4
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.