CID 162345133

Ns00133506

Structural Information

Molecular Formula
C14H18ClI2N3O6
SMILES
C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)N)Cl)O
InChI
InChI=1S/C14H18ClI2N3O6/c15-9-7(13(25)19-5(1-21)2-22)10(16)8(11(17)12(9)18)14(26)20-6(3-23)4-24/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)
InChIKey
FQORTGNQEVPRCH-UHFFFAOYSA-N
Compound name
5-amino-4-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.89734 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.904616 217.6
[M+Na]+ 635.886558 207.8
[M-H]- 611.890064 205.8
[M+NH4]+ 630.931163 217.2
[M+K]+ 651.860498 216.3
[M+H-H2O]+ 595.894600 205.6
[M+HCOO]- 657.895541 219.6
[M+CH3COO]- 671.911191 236.1
[M+Na-2H]- 633.872006 194.5
[M]+ 612.89679142 212.2
[M]- 612.89788858 212.2
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.