CID 116818937

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

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CC1=C(C(=NN1C)C(C)(C)C(=O)O)Br
InChI
InChI=1S/C9H13BrN2O2/c1-5-6(10)7(11-12(5)4)9(2,3)8(13)14/h1-4H3,(H,13,14)
InChIKey
AHJUOVWNILNXOU-UHFFFAOYSA-N
Compound name
2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.01605 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02333 150.0
[M+Na]+ 283.00527 163.1
[M-H]- 259.00877 153.5
[M+NH4]+ 278.04987 169.8
[M+K]+ 298.97921 152.5
[M+H-H2O]+ 243.01331 150.1
[M+HCOO]- 305.01425 167.1
[M+CH3COO]- 319.02990 191.9
[M+Na-2H]- 280.99072 154.1
[M]+ 260.01550 170.3
[M]- 260.01660 170.3
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.

Patent stripe

No patent data available for this compound.