CID 51034230

1269440-49-4

Structural Information

Molecular Formula

C₈H₁₁IN₂O

SMILES

CC(C)N1C=C(C(=N1)I)C(=O)C

InChI

InChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3

InChIKey

ALVXXWPPAVGXHP-UHFFFAOYSA-N

Compound name

1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 277.9916 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.99888	145.8
[M+Na]+	300.98082	149.2
[M+NH4]+	296.02542	148.5
[M+K]+	316.95476	149.5
[M-H]-	276.98432	139.2
[M+Na-2H]-	298.96627	137.3
[M]+	277.99105	143.1
[M]-	277.99215	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe