CID 11644700

142779-83-7

Structural Information

Molecular Formula
C7H9IO3
SMILES
CC1=C(C(=O)OC(O1)(C)C)I
InChI
InChI=1S/C7H9IO3/c1-4-5(8)6(9)11-7(2,3)10-4/h1-3H3
InChIKey
BXEJDKOVKRAGSM-UHFFFAOYSA-N
Compound name
5-iodo-2,2,6-trimethyl-1,3-dioxin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

267.95963 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.966906 138.4
[M+Na]+ 290.948848 141.2
[M-H]- 266.952354 137.2
[M+NH4]+ 285.993453 154.3
[M+K]+ 306.922788 148.7
[M+H-H2O]+ 250.956890 130.7
[M+HCOO]- 312.957831 154.5
[M+CH3COO]- 326.973481 186.0
[M+Na-2H]- 288.934296 134.3
[M]+ 267.95908142 138.5
[M]- 267.96017858 138.5
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