CID 125725752

3-iodo-1-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C5H5IN2O
SMILES
CN1C=C(C(=N1)I)C=O
InChI
InChI=1S/C5H5IN2O/c1-8-2-4(3-9)5(6)7-8/h2-3H,1H3
InChIKey
UQGWNCKMTRCVLG-UHFFFAOYSA-N
Compound name
3-iodo-1-methylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

235.94466 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.951936 126.5
[M+Na]+ 258.933878 130.4
[M-H]- 234.937384 121.5
[M+NH4]+ 253.978483 143.3
[M+K]+ 274.907818 135.0
[M+H-H2O]+ 218.941920 116.9
[M+HCOO]- 280.942861 145.7
[M+CH3COO]- 294.958511 180.1
[M+Na-2H]- 256.919326 120.9
[M]+ 235.94411142 125.8
[M]- 235.94520858 125.8
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

patents stripe