CID 16640639

3-(4-bromo-1h-pyrazol-1-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CC(CN1C=C(C=N1)Br)C(=O)O
InChI
InChI=1S/C7H9BrN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)
InChIKey
BDLOXYQKJPRPLS-UHFFFAOYSA-N
Compound name
3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

231.98474 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 141.6
[M+Na]+ 254.973958 153.2
[M-H]- 230.977464 144.5
[M+NH4]+ 250.018563 161.7
[M+K]+ 270.947898 143.1
[M+H-H2O]+ 214.982000 141.0
[M+HCOO]- 276.982941 159.9
[M+CH3COO]- 290.998591 184.5
[M+Na-2H]- 252.959406 146.1
[M]+ 231.98419142 160.5
[M]- 231.98528858 160.5
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