CID 31687

Brn 2916838

Structural Information

Molecular Formula
C17H13I4NO4
SMILES
CC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I
InChI
InChI=1S/C17H13I4NO4/c1-8(23)22(2)14-11(19)7-12(20)16(13(14)21)26-15(17(24)25)9-3-5-10(18)6-4-9/h3-7,15H,1-2H3,(H,24,25)
InChIKey
VDEYIIIDWYRIDH-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-(4-iodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.7023 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.70958 211.8
[M+Na]+ 825.69152 196.5
[M-H]- 801.69502 204.7
[M+NH4]+ 820.73612 208.0
[M+K]+ 841.66546 210.7
[M+H-H2O]+ 785.69956 199.2
[M+HCOO]- 847.70050 210.4
[M+CH3COO]- 861.71615 249.0
[M+Na-2H]- 823.67697 190.5
[M]+ 802.70175 206.0
[M]- 802.70285 206.0
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.