CID 30787

Alpha-ethyl-3-(3-oxomorpholino)-2,4,6-triiodohydrocinnamic acid sodium salt

Structural Information

Molecular Formula
C15H16I3NO4
SMILES
CCC(CC1=C(C(=C(C=C1I)I)N2CCOCC2=O)I)C(=O)O
InChI
InChI=1S/C15H16I3NO4/c1-2-8(15(21)22)5-9-10(16)6-11(17)14(13(9)18)19-3-4-23-7-12(19)20/h6,8H,2-5,7H2,1H3,(H,21,22)
InChIKey
QCPBRVPFDSBGSI-UHFFFAOYSA-N
Compound name
2-[[2,4,6-triiodo-3-(3-oxomorpholin-4-yl)phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.8214 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.82868 186.3
[M+Na]+ 677.81062 172.8
[M-H]- 653.81412 176.6
[M+NH4]+ 672.85522 184.0
[M+K]+ 693.78456 186.4
[M+H-H2O]+ 637.81866 172.7
[M+HCOO]- 699.81960 186.1
[M+CH3COO]- 713.83525 236.1
[M+Na-2H]- 675.79607 167.6
[M]+ 654.82085 179.8
[M]- 654.82195 179.8
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.