CID 161589208

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

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
C1=NNC(=C1Br)CCC(=O)O
InChI
InChI=1S/C6H7BrN2O2/c7-4-3-8-9-5(4)1-2-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)
InChIKey
WRXIUPVSQSDJCL-UHFFFAOYSA-N
Compound name
3-(4-bromo-1H-pyrazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

217.96909 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.976366 137.7
[M+Na]+ 240.958308 149.4
[M-H]- 216.961814 139.2
[M+NH4]+ 236.002913 157.6
[M+K]+ 256.932248 138.2
[M+H-H2O]+ 200.966350 137.2
[M+HCOO]- 262.967291 155.7
[M+CH3COO]- 276.982941 178.5
[M+Na-2H]- 238.943756 143.2
[M]+ 217.96854142 154.9
[M]- 217.96963858 154.9
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