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]+ 261.02333 151.7
[M+Na]+ 283.00527 163.0
[M-H]- 259.00877 154.6
[M+NH4]+ 278.04987 170.9
[M+K]+ 298.97921 152.8
[M+H-H2O]+ 243.01331 151.4
[M+HCOO]- 305.01425 167.9
[M+CH3COO]- 319.02990 189.8
[M+Na-2H]- 280.99072 155.9
[M]+ 260.01550 170.7
[M]- 260.01660 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