CID 3007569

107658-82-2

Structural Information

Molecular Formula
C12H11Cl2N3O2
SMILES
CC(=O)C(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C12H11Cl2N3O2/c1-8(18)12(19,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-7,19H,5H2,1H3
InChIKey
GNHGFHXGEMOSCU-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.02283 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03011 163.1
[M+Na]+ 322.01205 172.9
[M-H]- 298.01555 164.4
[M+NH4]+ 317.05665 176.6
[M+K]+ 337.98599 167.0
[M+H-H2O]+ 282.02009 155.3
[M+HCOO]- 344.02103 171.4
[M+CH3COO]- 358.03668 196.5
[M+Na-2H]- 319.99750 166.1
[M]+ 299.02228 166.4
[M]- 299.02338 166.4
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.