CID 4961912

4-(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H11BrN2O2
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)C(=O)O)C)Br
InChI
InChI=1S/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKey
XBWZVHNQPHRSAL-UHFFFAOYSA-N
Compound name
4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

294.0004 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00768 160.8
[M+Na]+ 316.98962 164.5
[M+NH4]+ 312.03422 164.1
[M+K]+ 332.96356 166.4
[M-H]- 292.99312 160.9
[M+Na-2H]- 314.97507 163.4
[M]+ 293.99985 160.0
[M]- 294.00095 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.