CID 79788415

1528726-72-8

Structural Information

Molecular Formula
C8H11IN2O
SMILES
C1CC(OC1)CN2C=CC(=N2)I
InChI
InChI=1S/C8H11IN2O/c9-8-3-4-11(10-8)6-7-2-1-5-12-7/h3-4,7H,1-2,5-6H2
InChIKey
CEXRRRKOMPAEMY-UHFFFAOYSA-N
Compound name
3-iodo-1-(oxolan-2-ylmethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.9916 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.99888 139.8
[M+Na]+ 300.98082 140.5
[M-H]- 276.98432 137.2
[M+NH4]+ 296.02542 154.6
[M+K]+ 316.95476 145.8
[M+H-H2O]+ 260.98886 129.2
[M+HCOO]- 322.98980 156.3
[M+CH3COO]- 337.00545 185.1
[M+Na-2H]- 298.96627 131.8
[M]+ 277.99105 136.5
[M]- 277.99215 136.5
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.