CID 3007588

107659-07-4

Structural Information

Molecular Formula
C13H13Cl2N3O2
SMILES
CCC(CN1C=NC=N1)(C(=O)C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C13H13Cl2N3O2/c1-2-13(20,6-18-8-16-7-17-18)12(19)10-4-3-9(14)5-11(10)15/h3-5,7-8,20H,2,6H2,1H3
InChIKey
NDPKGRUUMYGIRP-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-2-hydroxy-2-(1,2,4-triazol-1-ylmethyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.03848 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04576 167.6
[M+Na]+ 336.02770 177.0
[M-H]- 312.03120 168.8
[M+NH4]+ 331.07230 180.5
[M+K]+ 352.00164 170.9
[M+H-H2O]+ 296.03574 159.5
[M+HCOO]- 358.03668 175.6
[M+CH3COO]- 372.05233 199.3
[M+Na-2H]- 334.01315 170.1
[M]+ 313.03793 171.3
[M]- 313.03903 171.3
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.