CID 60136694

2-(4-iodo-1h-pyrazol-1-yl)butanoic acid

Structural Information

Molecular Formula
C7H9IN2O2
SMILES
CCC(C(=O)O)N1C=C(C=N1)I
InChI
InChI=1S/C7H9IN2O2/c1-2-6(7(11)12)10-4-5(8)3-9-10/h3-4,6H,2H2,1H3,(H,11,12)
InChIKey
LIQJAECTNLKEIL-UHFFFAOYSA-N
Compound name
2-(4-iodopyrazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9709 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.978176 143.0
[M+Na]+ 302.960118 144.1
[M-H]- 278.963624 136.3
[M+NH4]+ 298.004723 156.9
[M+K]+ 318.934058 148.7
[M+H-H2O]+ 262.968160 132.9
[M+HCOO]- 324.969101 158.4
[M+CH3COO]- 338.984751 185.7
[M+Na-2H]- 300.945566 134.0
[M]+ 279.97035142 140.9
[M]- 279.97144858 140.9
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

No patent data available for this compound.