CID 7018449

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

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
C1=C(C=NN1CCC(=O)O)Br
InChI
InChI=1S/C6H7BrN2O2/c7-5-3-8-9(4-5)2-1-6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKey
FUQHYUVPDLMICC-UHFFFAOYSA-N
Compound name
3-(4-bromopyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

217.96909 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.976366 136.5
[M+Na]+ 240.958308 148.8
[M-H]- 216.961814 139.4
[M+NH4]+ 236.002913 157.2
[M+K]+ 256.932248 138.6
[M+H-H2O]+ 200.966350 136.0
[M+HCOO]- 262.967291 156.1
[M+CH3COO]- 276.982941 180.9
[M+Na-2H]- 238.943756 142.7
[M]+ 217.96854142 155.6
[M]- 217.96963858 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

patents stripe