CID 60136692

4-iodo-1-propyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H9IN2O2
SMILES
CCCN1C(=C(C=N1)I)C(=O)O
InChI
InChI=1S/C7H9IN2O2/c1-2-3-10-6(7(11)12)5(8)4-9-10/h4H,2-3H2,1H3,(H,11,12)
InChIKey
GKDDIAFYUSEVGO-UHFFFAOYSA-N
Compound name
4-iodo-2-propylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9709 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.97818 142.2
[M+Na]+ 302.96012 144.4
[M-H]- 278.96362 135.7
[M+NH4]+ 298.00472 156.4
[M+K]+ 318.93406 148.5
[M+H-H2O]+ 262.96816 132.3
[M+HCOO]- 324.96910 158.5
[M+CH3COO]- 338.98475 186.0
[M+Na-2H]- 300.94557 133.7
[M]+ 279.97035 141.0
[M]- 279.97145 141.0
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.