CID 71507907

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

246.0004 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.007676 146.5
[M+Na]+ 268.989618 159.3
[M-H]- 244.993124 149.8
[M+NH4]+ 264.034223 166.6
[M+K]+ 284.963558 148.8
[M+H-H2O]+ 228.997660 146.5
[M+HCOO]- 290.998601 163.9
[M+CH3COO]- 305.014251 187.3
[M+Na-2H]- 266.975066 151.7
[M]+ 245.99985142 166.0
[M]- 246.00094858 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