CID 119056330

Methyl 3-(3-bromo-1h-pyrazol-1-yl)propanoate

Structural Information

Molecular Formula
C7H9BrN2O2
SMILES
COC(=O)CCN1C=CC(=N1)Br
InChI
InChI=1S/C7H9BrN2O2/c1-12-7(11)3-5-10-4-2-6(8)9-10/h2,4H,3,5H2,1H3
InChIKey
XXNNZCYFXWMFQI-UHFFFAOYSA-N
Compound name
methyl 3-(3-bromopyrazol-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

231.98474 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.992016 140.2
[M+Na]+ 254.973958 152.7
[M-H]- 230.977464 144.3
[M+NH4]+ 250.018563 161.2
[M+K]+ 270.947898 143.1
[M+H-H2O]+ 214.982000 139.4
[M+HCOO]- 276.982941 161.0
[M+CH3COO]- 290.998591 185.5
[M+Na-2H]- 252.959406 146.4
[M]+ 231.98419142 161.4
[M]- 231.98528858 161.4
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