CID 59619

Acetic acid, 2-(2-(3-(n-methylacetamido)-2,4,6-triiodophenoxy)ethoxy)-, sodium salt

Structural Information

Molecular Formula
C13H14I3NO5
SMILES
CC(=O)N(C)C1=C(C(=C(C=C1I)I)OCCOCC(=O)O)I
InChI
InChI=1S/C13H14I3NO5/c1-7(18)17(2)12-8(14)5-9(15)13(11(12)16)22-4-3-21-6-10(19)20/h5H,3-4,6H2,1-2H3,(H,19,20)
InChIKey
AWFVJBZROZMFSQ-UHFFFAOYSA-N
Compound name
2-[2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.8006 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.80788 184.9
[M+Na]+ 667.78982 171.9
[M-H]- 643.79332 175.5
[M+NH4]+ 662.83442 184.9
[M+K]+ 683.76376 186.6
[M+H-H2O]+ 627.79786 172.0
[M+HCOO]- 689.79880 189.1
[M+CH3COO]- 703.81445 237.7
[M+Na-2H]- 665.77527 166.4
[M]+ 644.80005 182.3
[M]- 644.80115 182.3
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.