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 141.7
[M+Na]+ 302.96012 143.7
[M-H]- 278.96362 135.4
[M+NH4]+ 298.00472 155.9
[M+K]+ 318.93406 148.3
[M+H-H2O]+ 262.96816 132.0
[M+HCOO]- 324.96910 157.1
[M+CH3COO]- 338.98475 186.8
[M+Na-2H]- 300.94557 132.2
[M]+ 279.97035 140.0
[M]- 279.97145 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.