CID 84076035

4-bromo-5-chloro-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H4BrClN2O2
SMILES
CN1C(=C(C(=N1)C(=O)O)Br)Cl
InChI
InChI=1S/C5H4BrClN2O2/c1-9-4(7)2(6)3(8-9)5(10)11/h1H3,(H,10,11)
InChIKey
POCRQYYMCILDAJ-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.91447 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.92175 143.2
[M+Na]+ 260.90369 146.0
[M+NH4]+ 255.94829 146.6
[M+K]+ 276.87763 148.7
[M-H]- 236.90719 140.9
[M+Na-2H]- 258.88914 144.1
[M]+ 237.91392 141.8
[M]- 237.91502 141.8
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.