CID 3858369

3-(2,4-dichloro-5-fluorophenyl)-1-(4-fluorophenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C16H8Cl2F2N2O
SMILES
C1=CC(=CC=C1N2C=C(C(=N2)C3=CC(=C(C=C3Cl)Cl)F)C=O)F
InChI
InChI=1S/C16H8Cl2F2N2O/c17-13-6-14(18)15(20)5-12(13)16-9(8-23)7-22(21-16)11-3-1-10(19)2-4-11/h1-8H
InChIKey
DFLHDMKXGGSTMC-UHFFFAOYSA-N
Compound name
3-(2,4-dichloro-5-fluorophenyl)-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.99817 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.00545 173.6
[M+Na]+ 374.98739 187.4
[M-H]- 350.99089 178.5
[M+NH4]+ 370.03199 187.5
[M+K]+ 390.96133 178.5
[M+H-H2O]+ 334.99543 163.2
[M+HCOO]- 396.99637 185.0
[M+CH3COO]- 411.01202 185.1
[M+Na-2H]- 372.97284 173.2
[M]+ 351.99762 177.0
[M]- 351.99872 177.0
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.