CID 79788050

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

Structural Information

Molecular Formula
C8H11IN2O
SMILES
C1COCCC1N2C=CC(=N2)I
InChI
InChI=1S/C8H11IN2O/c9-8-1-4-11(10-8)7-2-5-12-6-3-7/h1,4,7H,2-3,5-6H2
InChIKey
JPZBWUVYDFTMCM-UHFFFAOYSA-N
Compound name
3-iodo-1-(oxan-4-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.9916 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.99888 139.6
[M+Na]+ 300.98082 139.4
[M-H]- 276.98432 136.5
[M+NH4]+ 296.02542 152.6
[M+K]+ 316.95476 144.5
[M+H-H2O]+ 260.98886 128.4
[M+HCOO]- 322.98980 154.0
[M+CH3COO]- 337.00545 148.1
[M+Na-2H]- 298.96627 133.1
[M]+ 277.99105 134.2
[M]- 277.99215 134.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.