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]+ 261.02333 149.3
[M+Na]+ 283.00527 161.8
[M-H]- 259.00877 152.5
[M+NH4]+ 278.04987 168.9
[M+K]+ 298.97921 151.1
[M+H-H2O]+ 243.01331 148.8
[M+HCOO]- 305.01425 166.9
[M+CH3COO]- 319.02990 192.4
[M+Na-2H]- 280.99072 151.5
[M]+ 260.01550 169.5
[M]- 260.01660 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.