CID 3859841

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

Structural Information

Molecular Formula
C16H9Cl2FN2O
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=C(C=C3Cl)Cl)F)C=O
InChI
InChI=1S/C16H9Cl2FN2O/c17-13-7-14(18)15(19)6-12(13)16-10(9-22)8-21(20-16)11-4-2-1-3-5-11/h1-9H
InChIKey
WQXXGWPSDPMUKP-UHFFFAOYSA-N
Compound name
3-(2,4-dichloro-5-fluorophenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0076 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.01488 171.6
[M+Na]+ 356.99682 184.5
[M-H]- 333.00032 177.5
[M+NH4]+ 352.04142 186.0
[M+K]+ 372.97076 176.0
[M+H-H2O]+ 317.00486 161.9
[M+HCOO]- 379.00580 184.0
[M+CH3COO]- 393.02145 183.3
[M+Na-2H]- 354.98227 172.5
[M]+ 334.00705 175.5
[M]- 334.00815 175.5
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.