CID 457160

Dup-860

Structural Information

Molecular Formula
C18H15Cl2N3O
SMILES
C=C(C1=CC=CC=C1Cl)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C18H15Cl2N3O/c1-13(16-4-2-3-5-17(16)20)18(24,10-23-12-21-11-22-23)14-6-8-15(19)9-7-14/h2-9,11-12,24H,1,10H2
InChIKey
RNKZWLLOIOLSMA-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

359.0592 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.066476 181.9
[M+Na]+ 382.048418 190.4
[M-H]- 358.051924 185.6
[M+NH4]+ 377.093023 192.3
[M+K]+ 398.022358 182.1
[M+H-H2O]+ 342.056460 171.9
[M+HCOO]- 404.057401 189.1
[M+CH3COO]- 418.073051 190.8
[M+Na-2H]- 380.033866 183.8
[M]+ 359.05865142 183.7
[M]- 359.05974858 183.7
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

patents stripe