CID 7017278

2-(4-bromo-1h-pyrazol-1-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CC(C)(C(=O)O)N1C=C(C=N1)Br
InChI
InChI=1S/C7H9BrN2O2/c1-7(2,6(11)12)10-4-5(8)3-9-10/h3-4H,1-2H3,(H,11,12)
InChIKey
FDFLFWTVMKIZMX-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

231.98474 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 142.4
[M+Na]+ 254.973958 154.7
[M-H]- 230.977464 145.5
[M+NH4]+ 250.018563 162.7
[M+K]+ 270.947898 144.5
[M+H-H2O]+ 214.982000 142.4
[M+HCOO]- 276.982941 160.1
[M+CH3COO]- 290.998591 184.0
[M+Na-2H]- 252.959406 148.7
[M]+ 231.98419142 161.3
[M]- 231.98528858 161.3
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