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 175.5
[M+Na]+ 635.80002 162.9
[M-H]- 611.80352 166.2
[M+NH4]+ 630.84462 176.6
[M+K]+ 651.77396 176.9
[M+H-H2O]+ 595.80806 163.2
[M+HCOO]- 657.80900 179.8
[M+CH3COO]- 671.82465 235.3
[M+Na-2H]- 633.78547 157.4
[M]+ 612.81025 171.5
[M]- 612.81135 171.5
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.