CID 54595922

2-(4-bromo-1h-pyrazol-1-yl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CC(C)C(C(=O)O)N1C=C(C=N1)Br
InChI
InChI=1S/C8H11BrN2O2/c1-5(2)7(8(12)13)11-4-6(9)3-10-11/h3-5,7H,1-2H3,(H,12,13)
InChIKey
SBWOHMWHMRERJH-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

246.0004 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00768 148.8
[M+Na]+ 268.98962 149.0
[M+NH4]+ 264.03422 151.3
[M+K]+ 284.96356 153.1
[M-H]- 244.99312 145.9
[M+Na-2H]- 266.97507 148.8
[M]+ 245.99985 146.4
[M]- 246.00095 146.4
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.