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]+ 370.07198 179.2
[M+Na]+ 392.05392 187.8
[M-H]- 368.05742 183.3
[M+NH4]+ 387.09852 186.6
[M+K]+ 408.02786 182.1
[M+H-H2O]+ 352.06196 171.5
[M+HCOO]- 414.06290 186.3
[M+CH3COO]- 428.07855 209.3
[M+Na-2H]- 390.03937 181.3
[M]+ 369.06415 185.4
[M]- 369.06525 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.