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

0
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]+ 295.007676 156.1
[M+Na]+ 316.989618 169.4
[M-H]- 292.993124 162.7
[M+NH4]+ 312.034223 174.4
[M+K]+ 332.963558 157.7
[M+H-H2O]+ 276.997660 155.2
[M+HCOO]- 338.998601 175.2
[M+CH3COO]- 353.014251 196.9
[M+Na-2H]- 314.975066 159.4
[M]+ 293.99985142 176.2
[M]- 294.00094858 176.2
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.