CID 6457554

3-(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CC1=C(C(=NN1CC(C)C(=O)O)C)Br
InChI
InChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKey
BZLIXBYMKOSUCJ-UHFFFAOYSA-N
Compound name
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.01605 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.023326 149.3
[M+Na]+ 283.005268 161.8
[M-H]- 259.008774 152.5
[M+NH4]+ 278.049873 168.9
[M+K]+ 298.979208 151.1
[M+H-H2O]+ 243.013310 148.8
[M+HCOO]- 305.014251 166.9
[M+CH3COO]- 319.029901 192.4
[M+Na-2H]- 280.990716 151.5
[M]+ 260.01550142 169.5
[M]- 260.01659858 169.5
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.

Patent stripe

No patent data available for this compound.