CID 162345107

Ns00133508

Structural Information

Molecular Formula
C14H16ClI2N3O8
SMILES
C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)[N+](=O)[O-])Cl)O
InChI
InChI=1S/C14H16ClI2N3O8/c15-9-7(13(25)18-5(1-21)2-22)10(16)8(11(17)12(9)20(27)28)14(26)19-6(3-23)4-24/h5-6,21-24H,1-4H2,(H,18,25)(H,19,26)
InChIKey
DSQQHOKCJPHHAW-UHFFFAOYSA-N
Compound name
4-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodo-5-nitrobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.8715 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.878776 219.7
[M+Na]+ 665.860718 209.0
[M-H]- 641.864224 208.1
[M+NH4]+ 660.905323 273.9
[M+K]+ 681.834658 214.8
[M+H-H2O]+ 625.868760 211.4
[M+HCOO]- 687.869701 274.4
[M+CH3COO]- 701.885351 231.6
[M+Na-2H]- 663.846166 199.5
[M]+ 642.87095142 214.5
[M]- 642.87204858 214.5
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.