CID 30828

21838-49-3

Structural Information

Molecular Formula
C15H16I3NO3
SMILES
CCC(CC1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O
InChI
InChI=1S/C15H16I3NO3/c1-2-8(15(21)22)6-9-10(16)7-11(17)14(13(9)18)19-5-3-4-12(19)20/h7-8H,2-6H2,1H3,(H,21,22)
InChIKey
MJGWMPWEXXUAPD-UHFFFAOYSA-N
Compound name
2-[[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

638.8264 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.83368 176.4
[M+Na]+ 661.81562 163.7
[M-H]- 637.81912 166.9
[M+NH4]+ 656.86022 176.7
[M+K]+ 677.78956 176.4
[M+H-H2O]+ 621.82366 163.9
[M+HCOO]- 683.82460 178.3
[M+CH3COO]- 697.84025 234.3
[M+Na-2H]- 659.80107 157.2
[M]+ 638.82585 170.3
[M]- 638.82695 170.3
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