CID 30781

(3-(2-oxo-1-pyrrolidinyl)-2,4,6-triiodophenoxy)phenylacetic acid sodium salt

Structural Information

Molecular Formula
C18H14I3NO4
SMILES
C1CC(=O)N(C1)C2=C(C(=C(C=C2I)I)OC(C3=CC=CC=C3)C(=O)O)I
InChI
InChI=1S/C18H14I3NO4/c19-11-9-12(20)17(14(21)15(11)22-8-4-7-13(22)23)26-16(18(24)25)10-5-2-1-3-6-10/h1-3,5-6,9,16H,4,7-8H2,(H,24,25)
InChIKey
LAEZJFRCLGDMOU-UHFFFAOYSA-N
Compound name
2-phenyl-2-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.8057 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.81298 200.7
[M+Na]+ 711.79492 187.3
[M-H]- 687.79842 192.2
[M+NH4]+ 706.83952 198.8
[M+K]+ 727.76886 199.5
[M+H-H2O]+ 671.80296 186.4
[M+HCOO]- 733.80390 202.0
[M+CH3COO]- 747.81955 238.3
[M+Na-2H]- 709.78037 180.5
[M]+ 688.80515 193.7
[M]- 688.80625 193.7
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.