CID 3042623

Brn 2905243

Structural Information

Molecular Formula
C16H20I3NO4
SMILES
CCCCCCOC(=O)OCC1=C(C(=C(C=C1I)I)NC(=O)C)I
InChI
InChI=1S/C16H20I3NO4/c1-3-4-5-6-7-23-16(22)24-9-11-12(17)8-13(18)15(14(11)19)20-10(2)21/h8H,3-7,9H2,1-2H3,(H,20,21)
InChIKey
ZBGKRYZBUUXLKF-UHFFFAOYSA-N
Compound name
(3-acetamido-2,4,6-triiodophenyl)methyl hexyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.8527 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.85998 194.0
[M+Na]+ 693.84192 180.6
[M-H]- 669.84542 184.2
[M+NH4]+ 688.88652 193.6
[M+K]+ 709.81586 194.1
[M+H-H2O]+ 653.84996 180.8
[M+HCOO]- 715.85090 198.1
[M+CH3COO]- 729.86655 240.3
[M+Na-2H]- 691.82737 174.9
[M]+ 670.85215 191.4
[M]- 670.85325 191.4
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.