CID 28606424

1-(4-bromophenyl)-5-ethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H11BrN2O2
SMILES
CCC1=C(C=NN1C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C12H11BrN2O2/c1-2-11-10(12(16)17)7-14-15(11)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,16,17)
InChIKey
RZZQEFGGSVWEAH-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-5-ethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0004 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.00768 161.1
[M+Na]+ 316.98962 164.4
[M+NH4]+ 312.03422 164.4
[M+K]+ 332.96356 166.2
[M-H]- 292.99312 161.1
[M+Na-2H]- 314.97507 163.9
[M]+ 293.99985 160.2
[M]- 294.00095 160.2
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.