CID 209071

19169-97-2

Structural Information

Molecular Formula
C11H13IO4
SMILES
CC1=CC(=CC=C1)I(OC(=O)C)OC(=O)C
InChI
InChI=1S/C11H13IO4/c1-8-5-4-6-11(7-8)12(15-9(2)13)16-10(3)14/h4-7H,1-3H3
InChIKey
GYZBFMJVJGCOQB-UHFFFAOYSA-N
Compound name
[acetyloxy-(3-methylphenyl)-lambda3-iodanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

335.98587 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99315 160.1
[M+Na]+ 358.97509 159.9
[M-H]- 334.97859 156.7
[M+NH4]+ 354.01969 173.1
[M+K]+ 374.94903 165.3
[M+H-H2O]+ 318.98313 150.1
[M+HCOO]- 380.98407 176.8
[M+CH3COO]- 394.99972 197.1
[M+Na-2H]- 356.96054 150.1
[M]+ 335.98532 160.6
[M]- 335.98642 160.6
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