CID 66509438

3-(3-bromo-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
C1=CN(N=C1Br)CCC(=O)O
InChI
InChI=1S/C6H7BrN2O2/c7-5-1-3-9(8-5)4-2-6(10)11/h1,3H,2,4H2,(H,10,11)
InChIKey
JBUDARMPESLKOZ-UHFFFAOYSA-N
Compound name
3-(3-bromopyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.96909 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 136.5
[M+Na]+ 240.95831 148.8
[M-H]- 216.96181 139.4
[M+NH4]+ 236.00291 157.2
[M+K]+ 256.93225 138.6
[M+H-H2O]+ 200.96635 136.0
[M+HCOO]- 262.96729 156.1
[M+CH3COO]- 276.98294 180.9
[M+Na-2H]- 238.94376 142.7
[M]+ 217.96854 155.6
[M]- 217.96964 155.6
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

No patent data available for this compound.