CID 31688

Brn 2917038

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.837 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.84428 206.8
[M+Na]+ 727.82622 193.0
[M-H]- 703.82972 198.4
[M+NH4]+ 722.87082 204.8
[M+K]+ 743.80016 206.6
[M+H-H2O]+ 687.83426 192.5
[M+HCOO]- 749.83520 209.3
[M+CH3COO]- 763.85085 245.5
[M+Na-2H]- 725.81167 186.1
[M]+ 704.83645 202.3
[M]- 704.83755 202.3
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.