CID 7017278

917569-72-3

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

58
Patents

231.98474 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.99202 142.4
[M+Na]+ 254.97396 154.7
[M-H]- 230.97746 145.5
[M+NH4]+ 250.01856 162.7
[M+K]+ 270.94790 144.5
[M+H-H2O]+ 214.98200 142.4
[M+HCOO]- 276.98294 160.1
[M+CH3COO]- 290.99859 184.0
[M+Na-2H]- 252.95941 148.7
[M]+ 231.98419 161.3
[M]- 231.98529 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