CID 3086954

Pyridine, 2-iodo-5-(4-propyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)-

Structural Information

Molecular Formula
C13H16INO3
SMILES
CCCC12COC(OC1)(OC2)C3=CN=C(C=C3)I
InChI
InChI=1S/C13H16INO3/c1-2-5-12-7-16-13(17-8-12,18-9-12)10-3-4-11(14)15-6-10/h3-4,6H,2,5,7-9H2,1H3
InChIKey
BYRNIBSVHUJOBF-UHFFFAOYSA-N
Compound name
2-iodo-5-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

361.0175 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.02478 148.9
[M+Na]+ 384.00672 148.3
[M-H]- 360.01022 142.7
[M+NH4]+ 379.05132 163.8
[M+K]+ 399.98066 155.0
[M+H-H2O]+ 344.01476 137.5
[M+HCOO]- 406.01570 153.5
[M+CH3COO]- 420.03135 155.8
[M+Na-2H]- 381.99217 152.7
[M]+ 361.01695 151.3
[M]- 361.01805 151.3
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

patents stripe