CID 6386073

15398-26-2

Structural Information

Molecular Formula
C18H11I2NO4
SMILES
CC(=O)OC1=C(C=C(C=C1I)/C=C/2\C(=O)OC(=N2)C3=CC=CC=C3)I
InChI
InChI=1S/C18H11I2NO4/c1-10(22)24-16-13(19)7-11(8-14(16)20)9-15-18(23)25-17(21-15)12-5-3-2-4-6-12/h2-9H,1H3/b15-9+
InChIKey
XUDHKBJBEBVICB-OQLLNIDSSA-N
Compound name
[2,6-diiodo-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.87775 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.88503 191.6
[M+Na]+ 581.86697 185.8
[M-H]- 557.87047 187.4
[M+NH4]+ 576.91157 194.1
[M+K]+ 597.84091 194.2
[M+H-H2O]+ 541.87501 177.2
[M+HCOO]- 603.87595 201.0
[M+CH3COO]- 617.89160 226.5
[M+Na-2H]- 579.85242 174.6
[M]+ 558.87720 188.8
[M]- 558.87830 188.8
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.