CID 3034012

Loreclezole

Structural Information

Molecular Formula
C10H6Cl3N3
SMILES
C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl
InChI
InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-
InChIKey
XGLHZTBDUXXHOM-WMZJFQQLSA-N
Compound name
1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

71
References

616
Patents

272.96274 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.970016 154.3
[M+Na]+ 295.951958 165.0
[M-H]- 271.955464 155.0
[M+NH4]+ 290.996563 169.3
[M+K]+ 311.925898 158.1
[M+H-H2O]+ 255.960000 145.8
[M+HCOO]- 317.960941 160.0
[M+CH3COO]- 331.976591 165.0
[M+Na-2H]- 293.937406 156.4
[M]+ 272.96219142 156.1
[M]- 272.96328858 156.1
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

patents stripe