CID 30792

21762-29-8

Structural Information

Molecular Formula
C14H14I3NO3
SMILES
CCC(C1=C(C(=C(C=C1I)I)N2CCCC2=O)I)C(=O)O
InChI
InChI=1S/C14H14I3NO3/c1-2-7(14(20)21)11-8(15)6-9(16)13(12(11)17)18-5-3-4-10(18)19/h6-7H,2-5H2,1H3,(H,20,21)
InChIKey
SXRLUJFSMGQKAM-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-(2-oxopyrrolidin-1-yl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.8108 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.81808 172.4
[M+Na]+ 647.80002 160.0
[M-H]- 623.80352 163.1
[M+NH4]+ 642.84462 173.1
[M+K]+ 663.77396 172.8
[M+H-H2O]+ 607.80806 160.0
[M+HCOO]- 669.80900 174.6
[M+CH3COO]- 683.82465 232.6
[M+Na-2H]- 645.78547 153.6
[M]+ 624.81025 166.2
[M]- 624.81135 166.2
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.