CID 30826

21838-47-1

Structural Information

Molecular Formula
C12H10I3NO4
SMILES
C1COCC(=O)N1C2=C(C=C(C(=C2I)CC(=O)O)I)I
InChI
InChI=1S/C12H10I3NO4/c13-7-4-8(14)12(11(15)6(7)3-10(18)19)16-1-2-20-5-9(16)17/h4H,1-3,5H2,(H,18,19)
InChIKey
XTHPSHAPBHTRRY-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-(3-oxomorpholin-4-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.7744 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.78168 176.6
[M+Na]+ 635.76362 164.0
[M-H]- 611.76712 167.1
[M+NH4]+ 630.80822 175.4
[M+K]+ 651.73756 177.8
[M+H-H2O]+ 595.77166 163.2
[M+HCOO]- 657.77260 177.6
[M+CH3COO]- 671.78825 230.4
[M+Na-2H]- 633.74907 159.6
[M]+ 612.77385 169.9
[M]- 612.77495 169.9
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.