CID 19622634

3-(4-bromo-1-methyl-1h-pyrazol-5-yl)propanoic acid

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
CN1C(=C(C=N1)Br)CCC(=O)O
InChI
InChI=1S/C7H9BrN2O2/c1-10-6(2-3-7(11)12)5(8)4-9-10/h4H,2-3H2,1H3,(H,11,12)
InChIKey
ITPODSSMTQHXQB-UHFFFAOYSA-N
Compound name
3-(4-bromo-1-methylpyrazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

231.98474 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 140.6
[M+Na]+ 254.973958 153.3
[M-H]- 230.977464 143.6
[M+NH4]+ 250.018563 161.0
[M+K]+ 270.947898 142.7
[M+H-H2O]+ 214.982000 140.1
[M+HCOO]- 276.982941 159.8
[M+CH3COO]- 290.998591 184.8
[M+Na-2H]- 252.959406 145.6
[M]+ 231.98419142 160.3
[M]- 231.98528858 160.3
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