CID 32293

Brn 2671852

Structural Information

Molecular Formula
C12H12I3NO4
SMILES
CCC(C(=O)O)OC1=C(C=C(C(=C1I)NC(=O)C)I)I
InChI
InChI=1S/C12H12I3NO4/c1-3-8(12(18)19)20-11-7(14)4-6(13)10(9(11)15)16-5(2)17/h4,8H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
BQWQMNUOZHVWMQ-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

614.7901 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.79738 178.7
[M+Na]+ 637.77932 165.8
[M-H]- 613.78282 168.7
[M+NH4]+ 632.82392 179.1
[M+K]+ 653.75326 179.8
[M+H-H2O]+ 597.78736 166.3
[M+HCOO]- 659.78830 182.2
[M+CH3COO]- 673.80395 233.4
[M+Na-2H]- 635.76477 160.2
[M]+ 614.78955 174.0
[M]- 614.79065 174.0
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