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: 19
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]+	278.998876	139.6
[M+Na]+	300.980818	139.4
[M-H]-	276.984324	136.5
[M+NH4]+	296.025423	152.6
[M+K]+	316.954758	144.5
[M+H-H2O]+	260.988860	128.4
[M+HCOO]-	322.989801	154.0
[M+CH3COO]-	337.005451	148.1
[M+Na-2H]-	298.966266	133.1
[M]+	277.99105142	134.2
[M]-	277.99214858	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe