CID 2883163

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-iodobenzoate

Structural Information

Molecular Formula
C17H13IO5
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)COC(=O)C3=CC=CC=C3I
InChI
InChI=1S/C17H13IO5/c18-13-4-2-1-3-12(13)17(20)23-10-14(19)11-5-6-15-16(9-11)22-8-7-21-15/h1-6,9H,7-8,10H2
InChIKey
MZNJCUWTHLMYKY-UHFFFAOYSA-N
Compound name
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.98077 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.98805 181.1
[M+Na]+ 446.96999 179.9
[M-H]- 422.97349 181.6
[M+NH4]+ 442.01459 188.2
[M+K]+ 462.94393 185.4
[M+H-H2O]+ 406.97803 168.9
[M+HCOO]- 468.97897 193.4
[M+CH3COO]- 482.99462 212.0
[M+Na-2H]- 444.95544 174.0
[M]+ 423.98022 180.4
[M]- 423.98132 180.4
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

No patent data available for this compound.