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 129.9
[M+Na]+ 274.95396 130.8
[M-H]- 250.95746 126.4
[M+NH4]+ 269.99856 148.6
[M+K]+ 290.92790 136.1
[M+H-H2O]+ 234.96200 122.5
[M+HCOO]- 296.96294 144.5
[M+CH3COO]- 310.97859 182.6
[M+Na-2H]- 272.93941 124.6
[M]+ 251.96419 126.1
[M]- 251.96529 126.1
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