CID 5185190

3-(4-bromophenyl)-1-(3-chloro-4-fluorophenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C16H9BrClFN2O2
SMILES
C1=CC(=CC=C1C2=NN(C(=C2)C(=O)O)C3=CC(=C(C=C3)F)Cl)Br
InChI
InChI=1S/C16H9BrClFN2O2/c17-10-3-1-9(2-4-10)14-8-15(16(22)23)21(20-14)11-5-6-13(19)12(18)7-11/h1-8H,(H,22,23)
InChIKey
RZTYWYXRZJDRKG-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-2-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.952 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.95928 177.7
[M+Na]+ 416.94122 191.9
[M-H]- 392.94472 186.0
[M+NH4]+ 411.98582 192.6
[M+K]+ 432.91516 177.5
[M+H-H2O]+ 376.94926 175.4
[M+HCOO]- 438.95020 191.3
[M+CH3COO]- 452.96585 190.7
[M+Na-2H]- 414.92667 179.3
[M]+ 393.95145 198.1
[M]- 393.95255 198.1
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.