CID 207365

Brn 1180696

Structural Information

Molecular Formula
C15H14I4N2O5
SMILES
CN(CC(=O)O)C(=O)C1=C(C(=C(C(=C1I)I)C(=O)N2CCOCC2)I)I
InChI
InChI=1S/C15H14I4N2O5/c1-20(6-7(22)23)14(24)8-10(16)12(18)9(13(19)11(8)17)15(25)21-2-4-26-5-3-21/h2-6H2,1H3,(H,22,23)
InChIKey
AYYBSRXPMMTKIT-UHFFFAOYSA-N
Compound name
2-[methyl-[2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.7082 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.71548 210.3
[M+Na]+ 832.69742 197.2
[M+NH4]+ 827.74202 203.1
[M+K]+ 848.67136 202.5
[M-H]- 808.70092 197.8
[M+Na-2H]- 830.68287 193.0
[M]+ 809.70765 202.7
[M]- 809.70875 202.7
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.