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 198.8
[M+Na]+ 832.69742 183.2
[M-H]- 808.70092 191.7
[M+NH4]+ 827.74202 194.2
[M+K]+ 848.67136 198.2
[M+H-H2O]+ 792.70546 186.7
[M+HCOO]- 854.70640 196.0
[M+CH3COO]- 868.72205 248.8
[M+Na-2H]- 830.68287 178.7
[M]+ 809.70765 192.4
[M]- 809.70875 192.4
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.