CID 34505

Brn 3009668

Structural Information

Molecular Formula
C16H20I3NO3
SMILES
CCCCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)CCC
InChI
InChI=1S/C16H20I3NO3/c1-3-5-7-20(13(21)6-4-2)16-12(18)9-11(17)10(15(16)19)8-14(22)23/h9H,3-8H2,1-2H3,(H,22,23)
InChIKey
ZNJQNTARWXIJLR-UHFFFAOYSA-N
Compound name
2-[3-[butanoyl(butyl)amino]-2,4,6-triiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.8577 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.86498 187.6
[M+Na]+ 677.84692 174.1
[M-H]- 653.85042 177.9
[M+NH4]+ 672.89152 187.5
[M+K]+ 693.82086 187.6
[M+H-H2O]+ 637.85496 174.8
[M+HCOO]- 699.85590 191.1
[M+CH3COO]- 713.87155 240.4
[M+Na-2H]- 675.83237 168.2
[M]+ 654.85715 184.0
[M]- 654.85825 184.0
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.