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]+ 280.978176 141.7
[M+Na]+ 302.960118 143.7
[M-H]- 278.963624 135.4
[M+NH4]+ 298.004723 155.9
[M+K]+ 318.934058 148.3
[M+H-H2O]+ 262.968160 132.0
[M+HCOO]- 324.969101 157.1
[M+CH3COO]- 338.984751 186.8
[M+Na-2H]- 300.945566 132.2
[M]+ 279.97035142 140.0
[M]- 279.97144858 140.0
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.