CID 31685

23189-39-1

Structural Information

Molecular Formula
C19H18I3NO4
SMILES
CCC(=O)N(CC)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I
InChI
InChI=1S/C19H18I3NO4/c1-3-14(24)23(4-2)16-12(20)10-13(21)18(15(16)22)27-17(19(25)26)11-8-6-5-7-9-11/h5-10,17H,3-4H2,1-2H3,(H,25,26)
InChIKey
PBBHVXWVAHHTSR-UHFFFAOYSA-N
Compound name
2-[3-[ethyl(propanoyl)amino]-2,4,6-triiodophenoxy]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.837 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.84428 210.3
[M+Na]+ 727.82622 196.0
[M-H]- 703.82972 201.6
[M+NH4]+ 722.87082 208.1
[M+K]+ 743.80016 209.5
[M+H-H2O]+ 687.83426 195.8
[M+HCOO]- 749.83520 212.7
[M+CH3COO]- 763.85085 244.8
[M+Na-2H]- 725.81167 189.6
[M]+ 704.83645 205.5
[M]- 704.83755 205.5
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.