CID 123813

65114-37-6

Structural Information

Molecular Formula
C13H12INO5
SMILES
C1CC(=O)N(C1=O)OC(=O)CCC2=CC(=C(C=C2)O)[125I]
InChI
InChI=1S/C13H12INO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3,7,16H,2,4-6H2/i14-2
InChIKey
JITCCUITUOPXAR-XSBOKVBDSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxy-3-(125I)iodanylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

118
References

12
Patents

386.97617 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.98345 168.4
[M+Na]+ 409.96539 169.2
[M-H]- 385.96889 165.7
[M+NH4]+ 405.00999 179.3
[M+K]+ 425.93933 172.4
[M+H-H2O]+ 369.97343 157.9
[M+HCOO]- 431.97437 183.5
[M+CH3COO]- 445.99002 203.1
[M+Na-2H]- 407.95084 156.4
[M]+ 386.97562 167.0
[M]- 386.97672 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe