CID 207367

Brn 1180694

Structural Information

Molecular Formula
C15H14I4N2O5
SMILES
C1COCCN1C(=O)C2=C(C(=C(C(=C2I)I)C(=O)NCCC(=O)O)I)I
InChI
InChI=1S/C15H14I4N2O5/c16-10-8(14(24)20-2-1-7(22)23)11(17)13(19)9(12(10)18)15(25)21-3-5-26-6-4-21/h1-6H2,(H,20,24)(H,22,23)
InChIKey
ALWNUKZAJHWDBE-UHFFFAOYSA-N
Compound name
3-[[2,3,5,6-tetraiodo-4-(morpholine-4-carbonyl)benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.7082 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.71548 203.7
[M+Na]+ 832.69742 187.9
[M-H]- 808.70092 196.0
[M+NH4]+ 827.74202 198.7
[M+K]+ 848.67136 202.4
[M+H-H2O]+ 792.70546 191.4
[M+HCOO]- 854.70640 200.5
[M+CH3COO]- 868.72205 247.6
[M+Na-2H]- 830.68287 183.3
[M]+ 809.70765 196.7
[M]- 809.70875 196.7
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.