CID 84076037

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

Structural Information

Molecular Formula
C5H4BrClN2O2
SMILES
CN1C(=C(C(=N1)Cl)Br)C(=O)O
InChI
InChI=1S/C5H4BrClN2O2/c1-9-3(5(10)11)2(6)4(7)8-9/h1H3,(H,10,11)
InChIKey
ZUURYEJDTAZEGG-UHFFFAOYSA-N
Compound name
4-bromo-5-chloro-2-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 135.3
[M+Na]+ 260.90369 150.6
[M-H]- 236.90719 138.9
[M+NH4]+ 255.94829 156.6
[M+K]+ 276.87763 138.5
[M+H-H2O]+ 220.91173 135.9
[M+HCOO]- 282.91267 150.7
[M+CH3COO]- 296.92832 183.9
[M+Na-2H]- 258.88914 140.4
[M]+ 237.91392 156.3
[M]- 237.91502 156.3
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.

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No patent data available for this compound.