CID 3042618

Brn 2950159

Structural Information

Molecular Formula
C14H18I3NO3
SMILES
CCCCCCOC(=O)OCC1=C(C(=C(C=C1I)I)N)I
InChI
InChI=1S/C14H18I3NO3/c1-2-3-4-5-6-20-14(19)21-8-9-10(15)7-11(16)13(18)12(9)17/h7H,2-6,8,18H2,1H3
InChIKey
CCQSNXQDETXHLO-UHFFFAOYSA-N
Compound name
(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.8421 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.84938 188.8
[M+Na]+ 651.83132 175.9
[M-H]- 627.83482 178.7
[M+NH4]+ 646.87592 189.3
[M+K]+ 667.80526 189.1
[M+H-H2O]+ 611.83936 175.7
[M+HCOO]- 673.84030 193.1
[M+CH3COO]- 687.85595 235.7
[M+Na-2H]- 649.81677 170.0
[M]+ 628.84155 185.1
[M]- 628.84265 185.1
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.