CID 1096335

3-(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CC1=C(C(=NN1CCC(=O)O)C)Br
InChI
InChI=1S/C8H11BrN2O2/c1-5-8(9)6(2)11(10-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKey
QTOFWFGESPQEHM-UHFFFAOYSA-N
Compound name
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.0004 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00768 151.1
[M+Na]+ 268.98962 152.7
[M+NH4]+ 264.03422 153.9
[M+K]+ 284.96356 155.5
[M-H]- 244.99312 148.7
[M+Na-2H]- 266.97507 151.1
[M]+ 245.99985 149.2
[M]- 246.00095 149.2
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.