CID 79787206

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

Structural Information

Molecular Formula
C6H7IN2O2
SMILES
C1=CN(N=C1I)CCC(=O)O
InChI
InChI=1S/C6H7IN2O2/c7-5-1-3-9(8-5)4-2-6(10)11/h1,3H,2,4H2,(H,10,11)
InChIKey
RMHCSITVWLPHDC-UHFFFAOYSA-N
Compound name
3-(3-iodopyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.95523 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.96251 138.5
[M+Na]+ 288.94445 140.2
[M-H]- 264.94795 131.7
[M+NH4]+ 283.98905 152.9
[M+K]+ 304.91839 144.6
[M+H-H2O]+ 248.95249 128.4
[M+HCOO]- 310.95343 155.1
[M+CH3COO]- 324.96908 182.0
[M+Na-2H]- 286.92990 131.1
[M]+ 265.95468 136.6
[M]- 265.95578 136.6
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.