CID 16640640

2-(4-bromo-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CC(C(=O)O)N1C=C(C=N1)Br
InChI
InChI=1S/C6H7BrN2O2/c1-4(6(10)11)9-3-5(7)2-8-9/h2-4H,1H3,(H,10,11)
InChIKey
QJDBHMKKZWMMJU-UHFFFAOYSA-N
Compound name
2-(4-bromopyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

217.96909 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.976366 137.0
[M+Na]+ 240.958308 149.0
[M-H]- 216.961814 140.0
[M+NH4]+ 236.002913 157.6
[M+K]+ 256.932248 139.2
[M+H-H2O]+ 200.966350 136.6
[M+HCOO]- 262.967291 155.7
[M+CH3COO]- 276.982941 181.7
[M+Na-2H]- 238.943756 142.0
[M]+ 217.96854142 155.5
[M]- 217.96963858 155.5
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