CID 207039

Brn 3004040

Structural Information

Molecular Formula
C13H14I3NO3
SMILES
CCCC(=O)NC1=C(C=C(C(=C1I)C(C)C(=O)O)I)I
InChI
InChI=1S/C13H14I3NO3/c1-3-4-9(18)17-12-8(15)5-7(14)10(11(12)16)6(2)13(19)20/h5-6H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
KDETXAGYFWKMEJ-UHFFFAOYSA-N
Compound name
2-[3-(butanoylamino)-2,4,6-triiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.8108 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.81808 192.6
[M+Na]+ 635.80002 181.0
[M+NH4]+ 630.84462 186.4
[M+K]+ 651.77396 185.7
[M-H]- 611.80352 178.5
[M+Na-2H]- 633.78547 171.8
[M]+ 612.81025 184.4
[M]- 612.81135 184.4
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.