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-2-tert-butyl-5-methylpyrazole-3-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]+ 261.02333 150.2
[M+Na]+ 283.00527 163.4
[M-H]- 259.00877 153.8
[M+NH4]+ 278.04987 170.1
[M+K]+ 298.97921 152.8
[M+H-H2O]+ 243.01331 150.4
[M+HCOO]- 305.01425 167.3
[M+CH3COO]- 319.02990 191.3
[M+Na-2H]- 280.99072 154.3
[M]+ 260.01550 170.5
[M]- 260.01660 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.

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No patent data available for this compound.