CID 30785

21762-02-7

Structural Information

Molecular Formula
C12H10I3NO3
SMILES
C1CC(=O)N(C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I
InChI
InChI=1S/C12H10I3NO3/c13-7-5-8(14)12(16-3-1-2-9(16)17)11(15)6(7)4-10(18)19/h5H,1-4H2,(H,18,19)
InChIKey
FCDIDXDRULZPDI-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.7795 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.78678 166.7
[M+Na]+ 619.76872 154.9
[M-H]- 595.77222 157.4
[M+NH4]+ 614.81332 168.0
[M+K]+ 635.74266 167.7
[M+H-H2O]+ 579.77676 154.3
[M+HCOO]- 641.77770 169.8
[M+CH3COO]- 655.79335 228.7
[M+Na-2H]- 617.75417 149.1
[M]+ 596.77895 160.4
[M]- 596.78005 160.4
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.