CID 15366525

1-acetyl-4-iodo-1h-pyrazole

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

60
Patents

235.94466 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.95194 131.9
[M+Na]+ 258.93388 135.9
[M+NH4]+ 253.97848 135.2
[M+K]+ 274.90782 136.0
[M-H]- 234.93738 125.6
[M+Na-2H]- 256.91933 124.8
[M]+ 235.94411 129.4
[M]- 235.94521 129.4
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