CID 5288685

3-[(5s)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1h-pyrazol-5-yl]phenol

Structural Information

Molecular Formula
C17H15ClN2O2
SMILES
CC(=O)N1[C@@H](CC(=N1)C2=CC=CC=C2Cl)C3=CC(=CC=C3)O
InChI
InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1
InChIKey
QBZAPFWYAPXRGQ-KRWDZBQOSA-N
Compound name
1-[(3S)-5-(2-chlorophenyl)-3-(3-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
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

patents stripe