CID 4339671

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

Structural Information

Molecular Formula
C16H10Br2N2O2
SMILES
C1=CC(=CC=C1C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C16H10Br2N2O2/c17-11-3-1-10(2-4-11)14-9-15(16(21)22)20(19-14)13-7-5-12(18)6-8-13/h1-9H,(H,21,22)
InChIKey
BSYMGBBZWYYMBD-UHFFFAOYSA-N
Compound name
2,5-bis(4-bromophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.9109 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.91818 168.6
[M+Na]+ 442.90012 179.2
[M-H]- 418.90362 177.7
[M+NH4]+ 437.94472 182.6
[M+K]+ 458.87406 164.0
[M+H-H2O]+ 402.90816 175.8
[M+HCOO]- 464.90910 182.8
[M+CH3COO]- 478.92475 181.0
[M+Na-2H]- 440.88557 172.1
[M]+ 419.91035 202.9
[M]- 419.91145 202.9
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.