CID 25671

Brn 3038760

Structural Information

Molecular Formula
C13H14I3NO4
SMILES
C1=C(C(=C(C(=C1I)N)I)CC(CCCC(=O)O)C(=O)O)I
InChI
InChI=1S/C13H14I3NO4/c14-8-5-9(15)12(17)11(16)7(8)4-6(13(20)21)2-1-3-10(18)19/h5-6H,1-4,17H2,(H,18,19)(H,20,21)
InChIKey
NCIDMBOLXVEYDB-UHFFFAOYSA-N
Compound name
2-[(3-amino-2,4,6-triiodophenyl)methyl]hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.8057 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.81298 188.1
[M+Na]+ 651.79492 174.6
[M-H]- 627.79842 177.0
[M+NH4]+ 646.83952 187.5
[M+K]+ 667.76886 187.8
[M+H-H2O]+ 611.80296 175.6
[M+HCOO]- 673.80390 190.0
[M+CH3COO]- 687.81955 233.9
[M+Na-2H]- 649.78037 167.8
[M]+ 628.80515 181.9
[M]- 628.80625 181.9
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

No patent data available for this compound.