CID 3802013

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

Structural Information

Molecular Formula
C16H8BrCl2FN2O
SMILES
C1=CC(=CC=C1N2C=C(C(=N2)C3=CC(=C(C=C3Cl)Cl)F)C=O)Br
InChI
InChI=1S/C16H8BrCl2FN2O/c17-10-1-3-11(4-2-10)22-7-9(8-23)16(21-22)12-5-15(20)14(19)6-13(12)18/h1-8H
InChIKey
RSXYJXLOUMUYRC-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(2,4-dichloro-5-fluorophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.91812 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.92540 179.4
[M+Na]+ 434.90734 195.9
[M-H]- 410.91084 188.2
[M+NH4]+ 429.95194 195.1
[M+K]+ 450.88128 180.2
[M+H-H2O]+ 394.91538 177.0
[M+HCOO]- 456.91632 190.0
[M+CH3COO]- 470.93197 192.8
[M+Na-2H]- 432.89279 181.0
[M]+ 411.91757 201.9
[M]- 411.91867 201.9
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.