CID 4611331

161466-39-3

Structural Information

Molecular Formula
C15H20I3NO2
SMILES
CCOC(=O)CCCCCCC1=C(C(=C(C=C1I)I)N)I
InChI
InChI=1S/C15H20I3NO2/c1-2-21-13(20)8-6-4-3-5-7-10-11(16)9-12(17)15(19)14(10)18/h9H,2-8,19H2,1H3
InChIKey
LZRSTVREZNQBLF-UHFFFAOYSA-N
Compound name
ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

626.8628 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.87008 188.2
[M+Na]+ 649.85202 175.0
[M-H]- 625.85552 177.9
[M+NH4]+ 644.89662 188.7
[M+K]+ 665.82596 187.8
[M+H-H2O]+ 609.86006 175.1
[M+HCOO]- 671.86100 192.2
[M+CH3COO]- 685.87665 236.6
[M+Na-2H]- 647.83747 169.2
[M]+ 626.86225 183.9
[M]- 626.86335 183.9
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

patents stripe