CID 216975

37938-65-1

Structural Information

Molecular Formula
C13H14I3NO4
SMILES
CCOC1=C(C=C(C(=C1I)N(C)C(=O)CCC(=O)O)I)I
InChI
InChI=1S/C13H14I3NO4/c1-3-21-13-8(15)6-7(14)12(11(13)16)17(2)9(18)4-5-10(19)20/h6H,3-5H2,1-2H3,(H,19,20)
InChIKey
SCPFWZCJUMXPGC-UHFFFAOYSA-N
Compound name
4-(3-ethoxy-2,4,6-triiodo-N-methylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.8057 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.81298 195.2
[M+Na]+ 651.79492 183.6
[M+NH4]+ 646.83952 188.8
[M+K]+ 667.76886 188.4
[M-H]- 627.79842 181.1
[M+Na-2H]- 649.78037 174.4
[M]+ 628.80515 187.1
[M]- 628.80625 187.1
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.