CID 5005528

1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C16H9BrCl2N2O2
SMILES
C1=CC(=CC=C1N2C(=CC(=N2)C3=C(C=C(C=C3)Cl)Cl)C(=O)O)Br
InChI
InChI=1S/C16H9BrCl2N2O2/c17-9-1-4-11(5-2-9)21-15(16(22)23)8-14(20-21)12-6-3-10(18)7-13(12)19/h1-8H,(H,22,23)
InChIKey
MILCNIRRRIKDPP-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.92245 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.92973 178.0
[M+Na]+ 432.91167 192.6
[M-H]- 408.91517 186.7
[M+NH4]+ 427.95627 192.8
[M+K]+ 448.88561 177.7
[M+H-H2O]+ 392.91971 176.8
[M+HCOO]- 454.92065 187.6
[M+CH3COO]- 468.93630 190.9
[M+Na-2H]- 430.89712 179.7
[M]+ 409.92190 200.2
[M]- 409.92300 200.2
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.