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

8
Patents

359.0592 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.06648 181.9
[M+Na]+ 382.04842 190.4
[M-H]- 358.05192 185.6
[M+NH4]+ 377.09302 192.3
[M+K]+ 398.02236 182.1
[M+H-H2O]+ 342.05646 171.9
[M+HCOO]- 404.05740 189.1
[M+CH3COO]- 418.07305 190.8
[M+Na-2H]- 380.03387 183.8
[M]+ 359.05865 183.7
[M]- 359.05975 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