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

0
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]+ 247.007676 146.5
[M+Na]+ 268.989618 157.4
[M-H]- 244.993124 149.3
[M+NH4]+ 264.034223 166.0
[M+K]+ 284.963558 147.5
[M+H-H2O]+ 228.997660 145.7
[M+HCOO]- 290.998601 163.5
[M+CH3COO]- 305.014251 188.2
[M+Na-2H]- 266.975066 149.3
[M]+ 245.99985142 165.1
[M]- 246.00094858 165.1
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.