CID 3683875

3-(4-bromophenyl)-1-(3-chloro-4-fluorophenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C16H9BrClFN2O
SMILES
C1=CC(=CC=C1C2=NN(C=C2C=O)C3=CC(=C(C=C3)F)Cl)Br
InChI
InChI=1S/C16H9BrClFN2O/c17-12-3-1-10(2-4-12)16-11(9-22)8-21(20-16)13-5-6-15(19)14(18)7-13/h1-9H
InChIKey
HCCVIEJYXLKDLG-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-(3-chloro-4-fluorophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.9571 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.96438 175.3
[M+Na]+ 400.94632 190.6
[M-H]- 376.94982 184.6
[M+NH4]+ 395.99092 191.6
[M+K]+ 416.92026 175.8
[M+H-H2O]+ 360.95436 172.7
[M+HCOO]- 422.95530 190.9
[M+CH3COO]- 436.97095 189.1
[M+Na-2H]- 398.93177 178.2
[M]+ 377.95655 196.5
[M]- 377.95765 196.5
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.