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
3
Annotation Hits

71
References

609
Patents

272.96274 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97002 154.3
[M+Na]+ 295.95196 165.0
[M-H]- 271.95546 155.0
[M+NH4]+ 290.99656 169.3
[M+K]+ 311.92590 158.1
[M+H-H2O]+ 255.96000 145.8
[M+HCOO]- 317.96094 160.0
[M+CH3COO]- 331.97659 165.0
[M+Na-2H]- 293.93741 156.4
[M]+ 272.96219 156.1
[M]- 272.96329 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.