CID 137928825

2260937-70-8

Structural Information

Molecular Formula
C4H5IN2O
SMILES
CN1C=C(C(=O)N1)I
InChI
InChI=1S/C4H5IN2O/c1-7-2-3(5)4(8)6-7/h2H,1H3,(H,6,8)
InChIKey
NPFBZHFMFNLMJY-UHFFFAOYSA-N
Compound name
4-iodo-2-methyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

223.94466 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.951936 124.1
[M+Na]+ 246.933878 127.9
[M-H]- 222.937384 117.9
[M+NH4]+ 241.978483 140.6
[M+K]+ 262.907818 131.8
[M+H-H2O]+ 206.941920 114.9
[M+HCOO]- 268.942861 142.1
[M+CH3COO]- 282.958511 174.8
[M+Na-2H]- 244.919326 118.4
[M]+ 223.94411142 121.2
[M]- 223.94520858 121.2
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