CID 34502

Brn 3003896

Structural Information

Molecular Formula
C13H14I3NO3
SMILES
CCCC(=O)N(C)C1=C(C=C(C(=C1I)CC(=O)O)I)I
InChI
InChI=1S/C13H14I3NO3/c1-3-4-10(18)17(2)13-9(15)6-8(14)7(12(13)16)5-11(19)20/h6H,3-5H2,1-2H3,(H,19,20)
InChIKey
QCDXRJMPYFIKEH-UHFFFAOYSA-N
Compound name
2-[3-[butanoyl(methyl)amino]-2,4,6-triiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.8108 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.81808 191.3
[M+Na]+ 635.80002 180.0
[M+NH4]+ 630.84462 185.3
[M+K]+ 651.77396 184.7
[M-H]- 611.80352 177.5
[M+Na-2H]- 633.78547 170.9
[M]+ 612.81025 183.3
[M]- 612.81135 183.3
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.