CID 137928825

4-iodo-1-methyl-1h-pyrazol-3-ol

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

0
Patents

223.94466 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.95194 124.1
[M+Na]+ 246.93388 127.9
[M-H]- 222.93738 117.9
[M+NH4]+ 241.97848 140.6
[M+K]+ 262.90782 131.8
[M+H-H2O]+ 206.94192 114.9
[M+HCOO]- 268.94286 142.1
[M+CH3COO]- 282.95851 174.8
[M+Na-2H]- 244.91933 118.4
[M]+ 223.94411 121.2
[M]- 223.94521 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

No patent data available for this compound.