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]+ 280.97818 143.0
[M+Na]+ 302.96012 144.1
[M-H]- 278.96362 136.3
[M+NH4]+ 298.00472 156.9
[M+K]+ 318.93406 148.7
[M+H-H2O]+ 262.96816 132.9
[M+HCOO]- 324.96910 158.4
[M+CH3COO]- 338.98475 185.7
[M+Na-2H]- 300.94557 134.0
[M]+ 279.97035 140.9
[M]- 279.97145 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.