CID 64428744

1175274-93-7

Structural Information

Molecular Formula

C₈H₁₁IN₂O

SMILES

C1COCCC1N2C=C(C=N2)I

InChI

InChI=1S/C8H11IN2O/c9-7-5-10-11(6-7)8-1-3-12-4-2-8/h5-6,8H,1-4H2

InChIKey

XHQATWGZZKUHMQ-UHFFFAOYSA-N

Compound name

4-iodo-1-(oxan-4-yl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 277.9916 Da
Monoisotopic Mass: 1.2
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	143.2
[M+Na]+	300.98082	147.4
[M+NH4]+	296.02542	147.3
[M+K]+	316.95476	146.7
[M-H]-	276.98432	140.6
[M+Na-2H]-	298.96627	136.8
[M]+	277.99105	141.8
[M]-	277.99215	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe