CID 19825447

128286-13-5

Structural Information

Molecular Formula
C16H14Cl2I3NO5
SMILES
CC(C)C1OCC(CO1)C(=O)NC2=C(C(=C(C(=C2I)C(=O)Cl)I)C(=O)Cl)I
InChI
InChI=1S/C16H14Cl2I3NO5/c1-5(2)16-26-3-6(4-27-16)15(25)22-12-10(20)7(13(17)23)9(19)8(11(12)21)14(18)24/h5-6,16H,3-4H2,1-2H3,(H,22,25)
InChIKey
XMXRYULKKLMYGH-UHFFFAOYSA-N
Compound name
2,4,6-triiodo-5-[(2-propan-2-yl-1,3-dioxane-5-carbonyl)amino]benzene-1,3-dicarbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

750.7383 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.74558 203.7
[M+Na]+ 773.72752 191.2
[M-H]- 749.73102 196.4
[M+NH4]+ 768.77212 200.6
[M+K]+ 789.70146 204.3
[M+H-H2O]+ 733.73556 191.7
[M+HCOO]- 795.73650 198.8
[M+CH3COO]- 809.75215 247.3
[M+Na-2H]- 771.71297 183.5
[M]+ 750.73775 200.4
[M]- 750.73885 200.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe