CID 210851

21762-08-3

Structural Information

Molecular Formula
C13H12I3NO3
SMILES
CC(C1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O
InChI
InChI=1S/C13H12I3NO3/c1-6(13(19)20)10-7(14)5-8(15)12(11(10)16)17-4-2-3-9(17)18/h5-6H,2-4H2,1H3,(H,19,20)
InChIKey
DHOROGABIUIUQF-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.7951 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.80238 168.4
[M+Na]+ 633.78432 156.3
[M-H]- 609.78782 159.2
[M+NH4]+ 628.82892 169.4
[M+K]+ 649.75826 169.3
[M+H-H2O]+ 593.79236 156.2
[M+HCOO]- 655.79330 170.9
[M+CH3COO]- 669.80895 230.9
[M+Na-2H]- 631.76977 150.1
[M]+ 610.79455 162.0
[M]- 610.79565 162.0
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

patents stripe