CID 31705

Brn 3037691

Structural Information

Molecular Formula
C13H14I3NO3
SMILES
CCC(C1=C(C(=C(C=C1I)I)N(C)C(=O)C)I)C(=O)O
InChI
InChI=1S/C13H14I3NO3/c1-4-7(13(19)20)10-8(14)5-9(15)12(11(10)16)17(3)6(2)18/h5,7H,4H2,1-3H3,(H,19,20)
InChIKey
SKDCYRFSNRNKOS-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

612.8108 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.81808 173.1
[M+Na]+ 635.80002 160.4
[M-H]- 611.80352 164.0
[M+NH4]+ 630.84462 174.2
[M+K]+ 651.77396 174.8
[M+H-H2O]+ 595.80806 161.0
[M+HCOO]- 657.80900 176.9
[M+CH3COO]- 671.82465 235.8
[M+Na-2H]- 633.78547 154.6
[M]+ 612.81025 168.8
[M]- 612.81135 168.8
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

patents stripe