CID 135465907

Oprea1_380854

Structural Information

Molecular Formula
C17H15ClN2O2
SMILES
CC(=O)N1C(CC(=N1)C2=CC=CC=C2O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H15ClN2O2/c1-11(21)20-16(12-5-4-6-13(18)9-12)10-15(19-20)14-7-2-3-8-17(14)22/h2-9,16,22H,10H2,1H3
InChIKey
BOEACIFSAZZRLL-UHFFFAOYSA-N
Compound name
1-[3-(3-chlorophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.0822 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08948 171.7
[M+Na]+ 337.07142 181.1
[M-H]- 313.07492 178.1
[M+NH4]+ 332.11602 185.5
[M+K]+ 353.04536 174.5
[M+H-H2O]+ 297.07946 163.0
[M+HCOO]- 359.08040 186.5
[M+CH3COO]- 373.09605 182.8
[M+Na-2H]- 335.05687 171.8
[M]+ 314.08165 172.9
[M]- 314.08275 172.9
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.