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

17
Patents

217.96909 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 137.0
[M+Na]+ 240.95831 149.0
[M-H]- 216.96181 140.0
[M+NH4]+ 236.00291 157.6
[M+K]+ 256.93225 139.2
[M+H-H2O]+ 200.96635 136.6
[M+HCOO]- 262.96729 155.7
[M+CH3COO]- 276.98294 181.7
[M+Na-2H]- 238.94376 142.0
[M]+ 217.96854 155.5
[M]- 217.96964 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