CID 3033550

73622-89-6

Structural Information

Molecular Formula
C16H8I6N2O4
SMILES
C1=C(C=C(C(=C1I)OC(=O)N/C=C/NC(=O)OC2=C(C=C(C=C2I)I)I)I)I
InChI
InChI=1S/C16H8I6N2O4/c17-7-3-9(19)13(10(20)4-7)27-15(25)23-1-2-24-16(26)28-14-11(21)5-8(18)6-12(14)22/h1-6H,(H,23,25)(H,24,26)/b2-1+
InChIKey
XRBGJRGVSYCKNH-OWOJBTEDSA-N
Compound name
(2,4,6-triiodophenyl) N-[(E)-2-[(2,4,6-triiodophenoxy)carbonylamino]ethenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1053.4752 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.4825 259.5
[M+Na]+ 1076.4644 248.6
[M-H]- 1052.4679 257.6
[M+NH4]+ 1071.5090 255.2
[M+K]+ 1092.4384 255.9
[M+H-H2O]+ 1036.4725 250.5
[M+HCOO]- 1098.4734 254.1
[M+CH3COO]- 1112.4891 254.1
[M+Na-2H]- 1074.4499 227.9
[M]+ 1053.4747 253.5
[M]- 1053.4757 253.5
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.