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]+ 342.10038 178.9
[M+Na]+ 364.08232 187.1
[M-H]- 340.08582 183.6
[M+NH4]+ 359.12692 189.6
[M+K]+ 380.05626 180.4
[M+H-H2O]+ 324.09036 169.0
[M+HCOO]- 386.09130 191.6
[M+CH3COO]- 400.10695 205.8
[M+Na-2H]- 362.06777 181.8
[M]+ 341.09255 181.0
[M]- 341.09365 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.