CID 3804401

2-chloro-1-[3-(4-chlorophenyl)-5-(furan-2-yl)-4,5-dihydro-1h-pyrazol-1-yl]propan-1-one

Structural Information

Molecular Formula
C16H14Cl2N2O2
SMILES
CC(C(=O)N1C(CC(=N1)C2=CC=C(C=C2)Cl)C3=CC=CO3)Cl
InChI
InChI=1S/C16H14Cl2N2O2/c1-10(17)16(21)20-14(15-3-2-8-22-15)9-13(19-20)11-4-6-12(18)7-5-11/h2-8,10,14H,9H2,1H3
InChIKey
OPWBFVHTCZOTCK-UHFFFAOYSA-N
Compound name
2-chloro-1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.04324 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.05052 177.1
[M+Na]+ 359.03246 186.2
[M-H]- 335.03596 184.6
[M+NH4]+ 354.07706 191.3
[M+K]+ 375.00640 181.3
[M+H-H2O]+ 319.04050 169.0
[M+HCOO]- 381.04144 187.2
[M+CH3COO]- 395.05709 188.0
[M+Na-2H]- 357.01791 174.4
[M]+ 336.04269 181.2
[M]- 336.04379 181.2
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

No patent data available for this compound.