CID 70817404

1858106-82-7

Structural Information

Molecular Formula
C9H13BrN2O2
SMILES
CC(C)(C)C(C(=O)O)N1C=C(C=N1)Br
InChI
InChI=1S/C9H13BrN2O2/c1-9(2,3)7(8(13)14)12-5-6(10)4-11-12/h4-5,7H,1-3H3,(H,13,14)
InChIKey
ORUFCRONJKRDIO-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

260.01605 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.023326 151.7
[M+Na]+ 283.005268 163.0
[M-H]- 259.008774 154.6
[M+NH4]+ 278.049873 170.9
[M+K]+ 298.979208 152.8
[M+H-H2O]+ 243.013310 151.4
[M+HCOO]- 305.014251 167.9
[M+CH3COO]- 319.029901 189.8
[M+Na-2H]- 280.990716 155.9
[M]+ 260.01550142 170.7
[M]- 260.01659858 170.7
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