CID 15366525

98027-52-2

Structural Information

Molecular Formula
C5H5IN2O
SMILES
CC(=O)N1C=C(C=N1)I
InChI
InChI=1S/C5H5IN2O/c1-4(9)8-3-5(6)2-7-8/h2-3H,1H3
InChIKey
VQBDZJOQOOMNRZ-UHFFFAOYSA-N
Compound name
1-(4-iodopyrazol-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

235.94466 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.951936 127.6
[M+Na]+ 258.933878 130.4
[M-H]- 234.937384 122.4
[M+NH4]+ 253.978483 144.1
[M+K]+ 274.907818 135.4
[M+H-H2O]+ 218.941920 117.8
[M+HCOO]- 280.942861 145.9
[M+CH3COO]- 294.958511 179.2
[M+Na-2H]- 256.919326 121.5
[M]+ 235.94411142 125.9
[M]- 235.94520858 125.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe