CID 3007562

107658-76-4

Structural Information

Molecular Formula
C18H16ClN3O2
SMILES
CC1=CC=C(C=C1)C(=O)C(CN2C=NC=N2)(C3=CC=CC=C3Cl)O
InChI
InChI=1S/C18H16ClN3O2/c1-13-6-8-14(9-7-13)17(23)18(24,10-22-12-20-11-21-22)15-4-2-3-5-16(15)19/h2-9,11-12,24H,10H2,1H3
InChIKey
BHQADTFBRYQGHO-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-2-hydroxy-1-(4-methylphenyl)-3-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.0931 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.100376 178.9
[M+Na]+ 364.082318 187.1
[M-H]- 340.085824 183.6
[M+NH4]+ 359.126923 189.6
[M+K]+ 380.056258 180.4
[M+H-H2O]+ 324.090360 169.0
[M+HCOO]- 386.091301 191.6
[M+CH3COO]- 400.106951 205.8
[M+Na-2H]- 362.067766 181.8
[M]+ 341.09255142 181.0
[M]- 341.09364858 181.0
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.