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]+ 278.998876 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
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.