CID 69864331

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

Structural Information

Molecular Formula
C8H11BrN2O2
SMILES
CC(C)(C)N1C=C(C(=N1)C(=O)O)Br
InChI
InChI=1S/C8H11BrN2O2/c1-8(2,3)11-4-5(9)6(10-11)7(12)13/h4H,1-3H3,(H,12,13)
InChIKey
VXTHTIHMMDDRIY-UHFFFAOYSA-N
Compound name
4-bromo-1-tert-butylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

246.0004 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00768 146.5
[M+Na]+ 268.98962 159.3
[M-H]- 244.99312 149.8
[M+NH4]+ 264.03422 166.6
[M+K]+ 284.96356 148.8
[M+H-H2O]+ 228.99766 146.5
[M+HCOO]- 290.99860 163.9
[M+CH3COO]- 305.01425 187.3
[M+Na-2H]- 266.97507 151.7
[M]+ 245.99985 166.0
[M]- 246.00095 166.0
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

patents stripe