CID 2744626

4-bromo-1-tert-butyl-3-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CC1=NN(C(=C1Br)C(=O)O)C(C)(C)C
InChI
InChI=1S/C9H13BrN2O2/c1-5-6(10)7(8(13)14)12(11-5)9(2,3)4/h1-4H3,(H,13,14)
InChIKey
NFYDYPPBOBZBRB-UHFFFAOYSA-N
Compound name
4-bromo-1-tert-butyl-3-methylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.01605 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.023326 150.2
[M+Na]+ 283.005268 163.4
[M-H]- 259.008774 153.8
[M+NH4]+ 278.049873 170.1
[M+K]+ 298.979208 152.8
[M+H-H2O]+ 243.013310 150.4
[M+HCOO]- 305.014251 167.3
[M+CH3COO]- 319.029901 191.3
[M+Na-2H]- 280.990716 154.3
[M]+ 260.01550142 170.5
[M]- 260.01659858 170.5
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.