CID 11402498

19914-92-2

Structural Information

Molecular Formula
C7H9IO2
SMILES
C1C[C@H]([C@H]2C[C@@H]1C(=O)O2)I
InChI
InChI=1S/C7H9IO2/c8-5-2-1-4-3-6(5)10-7(4)9/h4-6H,1-3H2/t4-,5-,6-/m1/s1
InChIKey
ALVFLEWPYOOJPZ-HSUXUTPPSA-N
Compound name
(1R,4R,5R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

251.96474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.97202 133.6
[M+Na]+ 274.95396 136.6
[M+NH4]+ 269.99856 138.8
[M+K]+ 290.92790 136.3
[M-H]- 250.95746 129.5
[M+Na-2H]- 272.93941 123.4
[M]+ 251.96419 131.6
[M]- 251.96529 131.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe