CID 125725827

3-iodo-1-(propan-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H9IN2O2
SMILES
CC(C)N1C=C(C(=N1)I)C(=O)O
InChI
InChI=1S/C7H9IN2O2/c1-4(2)10-3-5(7(11)12)6(8)9-10/h3-4H,1-2H3,(H,11,12)
InChIKey
YLIIIGMONADNAQ-UHFFFAOYSA-N
Compound name
3-iodo-1-propan-2-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9709 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.97818 146.4
[M+Na]+ 302.96012 148.9
[M+NH4]+ 298.00472 148.3
[M+K]+ 318.93406 150.2
[M-H]- 278.96362 138.8
[M+Na-2H]- 300.94557 137.0
[M]+ 279.97035 143.1
[M]- 279.97145 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.